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Influence of fluorine substitution on the molecular structure, vibrational assignment, Cu–O bond strength and biological properties by comparing copper (II) trifluorobenzoylacetonate and benzoylacetonate complexes

Journal of the Iranian Chemical Society

مجلات خارجی 2023 September Volume (20) No (12) Pages (2949-2961)

The effect of alkyl substituents in the β-side on the conformation, molecular structure, and copper-oxygen bond strength of bis(β-diketonato)copper(II) complexes by DFT results and experimental vibrational and UV spectra

Transition Metal Chemistry

مجلات خارجی 2023 July Volume (48) No (5) Pages (315-329)

Synthesis, molecular structure, conformational, and intramolecular hydrogen bond strength of ethyl 3-amino-2-butenoate and its N-Me, N-Ph, and N-Bn analogs; An experimental and theoretical study

Journal of Molecular Structure

مجلات خارجی 2023 February Volume (1274) No (1) Pages (134479-134489)

Vibrational spectra, conformation and molecular transport of 5-amino-2,2,6,6-tetramethyl-4-hepten-3-one

Journal of Molecular Structure

مجلات خارجی 2022 September Volume (1272) Pages (134178-)

Optimized molecular geometry, vibrational analysis, and Fe-O bond strength of Tris(α-cyanoacetylacetonate)iron(III):An experimental and theoretical study

Journal of Molecular Structure

مجلات خارجی 2022 January Volume (1248) No (1) Pages (131444-131453)

Isomerism, molecular structure, and vibrational assignment of tris(triflouroacetylacetonato)iron(III): An experimental and theoretical study

Journal of Molecular Structure

مجلات خارجی 2022 January Volume (1248) No (1) Pages (131347-131359)

Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration

Journal of Molecular Graphics and Modelling

مجلات خارجی 2021 September Volume (107) No (1) Pages (107976-107982)

Conformational analysis, tautomerization, and vibrational spectra of methyl acetoacetate

Journal of the Iranian Chemical Society

مجلات خارجی 2021 August Volume (19) No (4) Pages (1081-1094)

Molecular structure, intramolecular hydrogen bond strength, vibrational assignment, and spectroscopic insight of 4-phenylamino-3-penten-2-one and its derivatives: A theoretical and experimental study

Journal of Molecular Liquids

مجلات خارجی 2021 July Volume (334) Pages (116035-116051)

Electronic transport behavior of 1-(Phenyldiazenyl)naphthalen-2-ol and its derivatives as optical molecular switches: A first-principles approach

Optik

مجلات خارجی 2021 June Volume (236) Pages (166475-166483)

Voltage–current behavior of 4-phenylamino-3-penten-2-one and its derivatives molecular switch: a first-principles study

Molecular Simulation

مجلات خارجی 2021 April Volume (47) No (9) Pages (730-737)

Conformations, molecular structure, and N–H⋯O hydrogen bond strength in 4-Alkylamino-3-penten-2-ones

Journal of Molecular Structure

مجلات خارجی 2020 March Volume (1203) No (1) Pages (127440-127449)

Conformation, molecular structure, and vibrational assignment of bis(3,5-heptanedionato)copper(II)

Journal of Molecular Structure

مجلات خارجی 2019 December Volume (1197) Pages (443-449)

Water-gas-shift reaction over nickel catalysts: DFT studies and kinetic modeling

Structural Chemistry

مجلات خارجی 2019 October Volume (30) No (5) Pages (1843-1852)

Molecular structure and intramolecular hydrogen bond strength of 3-methyl-4-amino-3-penten-2-one and its NMe and N-Ph substitutions by experimental and theoretical methods

Journal of Molecular Structure

مجلات خارجی 2019 May Volume (1184) No (1) Pages (233-245)

Quantum chemical study of the mechanism of the palladium-catalysed C−H acetoxylation of benzene

Progress In Reaction Kinetics And Mechanism

مجلات خارجی 2019 February Volume (44) No (1) Pages (55-66)

Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring of trifluorobenzoylacetone and 1-aryl-1,3-diketone malonates

European Journal of Chemistry

مجلات خارجی 2018 September Volume (9) No (3) Pages (213-221)

Molecular structure, spectroscopic studies, and coppereoxygen bond strength of a-methyl and a-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach

Journal of Molecular Structure

مجلات خارجی 2018 February Volume (1160) Pages (107-116)

Structure, isomerism, and vibrational assignment of aluminumtrifluoroacetylacetonate. An experimental and theoretical study

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2018 February Volume (190) No (1) Pages (15-22)

Normal coordinate analysis of pyridine and its C2v 2H-isotopomers. A new approach

Journal of Molecular Structure

مجلات خارجی 2018 January Volume (1151) No (1) Pages (236-244)

Vibrational spectra, normal coordinate analysis, and hydrogen bond investigation of pyridinium perchlorate

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2018 January Volume (191) No (1) Pages (558-565)

Tautomerism, molecular structure, intramolecular hydrogen bond, and enol-enol equilibrium of para halo substituted 4,4,4-trifluoro-1- phenyl-1,3-butanedione; Experimental and theoretical studies

Journal of Molecular Structure

مجلات خارجی 2017 December Volume (1150) Pages (427-437)

Low frequency vibrational spectra and the nature of metal-oxygen bond of alkaline earth metal acetylacetonates

Journal of Molecular Structure

مجلات خارجی 2017 December Volume (1150) No (1) Pages (340-368)

Conventional and Unconventional Intramolecular Hydrogen Bonding in some Beta-diketones

Organic Chemistry Research

مجلات خارجی 2017 October Volume (3) No (1) Pages (61-72)

Vibrational spectra, assignments, and normal coordinate analysis of hexachloroacetone

Science Advances Today

مجلات خارجی 2016 December Volume (2) No (1) Pages (1-5)

Conformational stability, barriers to internal rotations, and normal coordinate analysis of acetone and its 2H-isotopomers

Canadian Journal of Chemistry

مجلات خارجی 2016 July Volume (94) No (1) Pages (818-826)

Intramolecular hydrogen bonding in 5-nitrosalicylaldehyde: IR spectrum and quantum chemical calculations

Journal of Molecular Structure

مجلات خارجی 2016 May Volume (1111) No (1) Pages (185-192)

Vibrational assignments and structure of bis(3-amino-1- phenyl-2- buten-1-onato)copper(II) complex

Journal of Molecular Structure

مجلات خارجی 2016 May Volume (1111) No (1) Pages (25-32)

(Vibrational spectra, normal coordinate analysis, and conformation of bis(a-cyanoacetylacetonato) Cu(II

Journal of Molecular Structure

مجلات خارجی 2016 April Volume (1118) No (1) Pages (68-74)

Isomerism and Hydrogen Bonding in the Cis-enol Forms of 1-(n-pyridyl)butane-1,3-diones: A Theoretical Study

Organic Chemistry Research

مجلات خارجی 2016 March Volume (2) No (1) Pages (43-56)

Conformational analysis, structure, and normal coordinate analysis of vibrational spectra of hexafluoroacetone. A density functional theory study

Journal of Fluorine Chemistry

مجلات خارجی 2016 March Volume (184) No (1) Pages (65-71)

Vibrational spectra of a-bromo and a-chloro derivatives of tris(acetylacetonato)chromium(III

Journal of Molecular Structure

مجلات خارجی 2016 January Volume (1103) No (1) Pages (1-8)

Density functional efficiency in the calculations of vibrational frequencies and molecular structure of β- diketones

Journal of Structural Chemistry

مجلات خارجی 2016 January Volume (57) No (1) Pages (65-75)

Proton transfer in acetylacetone and its alpha-halo derivatives

Physical Chemistry Chemical Physics

مجلات خارجی 2016 January Volume (18) No (1) Pages (344-350)

Normal coordinate analysis, hydrogen bonding, and conformation analysis of heptane-3,5-dione

Journal of Molecular Structure

مجلات خارجی 2016 January Volume (1103) No (1) Pages (35-44)

Tautomerism, conformational analysis, and spectroscopy studies of 3-bromo-pentane-2,4-dione

Journal of Molecular Structure

مجلات خارجی 2015 August Volume (1094) Pages (264-273)

Vibrational spectra of tris(acetylacetonato)chromium(III)

Journal of Molecular Structure

مجلات خارجی 2015 July Volume (1099) No (1) Pages (340-347)

Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II)

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2015 March Volume (136) Pages (1827-1833)

Hydrogen bond strength and vibrational assignment of the enol form of 3-(ortho-methoxyphenylthio) and 3-(para-methoxyphenylthio) pentane-2,4-dione

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2015 March Volume (136) No (1) Pages (731-742)

Vibrational assignments and proton tunneling studies of pyrimidine-pyrimidinium complex

ScienceJet

مجلات خارجی 2015 March Volume (4) No (96) Pages (1-11)

X-ray diffraction and vibrational spectroscopic study of transbis( acetylacetonato)-bis(4-methylpyridine)cobalt(III)

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2015 March Volume (139) No (1) Pages (94-101)

Vibrational assignment of calcium acetylacetonate

Journal of Spectroscopy and Dynamics

مجلات خارجی 2015 February Volume (6) No (5) Pages (1-5)

Theoretical and spectroscopic studies on molecular structure and hydrogen bonding of 2-trifluoroacetylphenol

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2015 January Volume (135) No (1) Pages (820-827)

Intramolecular hydrogen bonding and vibrational assignment of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione

Journal of Molecular Structure

مجلات خارجی 2014 December Volume (1076) Pages (262-271)

Very strong intramolecular hydrogen bonding of 1,2-dithenoylcyclopentadiene; DFT and spectroscopic studies

Journal of Molecular Structure

مجلات خارجی 2014 October Volume (1075) Pages (85-95)

Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2014 July Volume (128) Pages (272-279)

Molecular structure and intramolecular hydrogen bonding in 2-hydroxybenzophenones: A theoretical study

Journal of Chemical Sciences

مجلات خارجی 2014 July Volume (126) No (4) Pages (919-929)

Vibrational assignment and structure of trinuclear oxo-centered of basic formate iron(III) and chromium(III) complexes: A density functional theory study

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2014 June Volume (130) Pages (287-294)

Tautomerism in pyridazin-3(2H)-one: A theoretical study usingimplicit/explicit solvation models

Journal of Molecular Graphics and Modelling

مجلات خارجی 2014 January Volume (49) No (1) Pages (47-54)

Structure and vibrational assignment of bis(benzoylacetonato)copper(II)

Journal of Molecular Structure

مجلات خارجی 2014 January Volume (1058) Pages (308-317)

Conformational analysis, intramolecular hydrogen bonding, and vibrational assignment of 4,4-dimethyl-1-phenylpentane-1,3-dione

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2014 January Volume (117) Pages (284-298)

Theoretical study of intramolecular hydrogen bonding in the halo derivatives of 1-amino-3-imino-prop-1-ene

Journal of Chemical Sciences

مجلات خارجی 2013 July Volume (125) No (4) Pages (939-948)

Conformational analysis and vibrational assignment of bis-gem-diol of hexafluoroacetylacetone

Journal of Molecular Structure

مجلات خارجی 2013 June Volume (1041) No (127) Pages (190-199)

Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: A DFT study

Journal of Molecular Graphics and Modelling

مجلات خارجی 2013 April Volume (44) No (1) Pages (120-128)

Vibrational assignment and structure of 3-amino-1-phenyl-2-buten-1-one

Sayyed Faramarz Tayyari ، ، ، ، ،

Journal of Molecular Structure

مجلات خارجی 2013 April Volume (1045) No (1) Pages (20-28)

Structure, vibrational assignment, and NMR spectroscopy of 1,2-bis (dichloroacetyl) cyclopentadiene

Journal of Molecular Structure

مجلات خارجی 2013 March Volume (1036) Pages (151-160)

Structure and vibrational analysis of methyl 3-amino-2-butenoate

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2013 February Volume (102) No (1) Pages (350-357)

Theoretical and spectroscopic studies on molecular structure and hydrogen bonding of 1,2-bis (monochloroacetyl) cyclopentadiene

Journal of Molecular Structure

مجلات خارجی 2013 January Volume (1038) Pages (177-187)

Vibrational assignment and structure of N-phenylthiobenzamide - A DFT approach

Journal of Spectroscopy and Dynamics

مجلات خارجی 2013 January Volume (3) No (15) Pages (1-9)

Conformation, molecular structure, and intramolecular hydrogen bonding of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione

Journal of Molecular Structure

مجلات خارجی 2012 August Volume (1021) Pages (102-111)

Conformational analysis, tautomerization, IR, Raman, and NMR studies of ethyl benzoylacetate

Sayyed Faramarz Tayyari ، ، ، ، ،

Journal of Molecular Structure

مجلات خارجی 2012 March Volume (1015) No (1) Pages (74-85)

Methane storage in homogeneous armchair open-ended single-walled boron nitride nanotube triangular arrays: a grand canonical Monte Carlo simulation study

Journal of Molecular Modeling

مجلات خارجی 2012 January Volume (18) No (1) Pages (2699-2708)

TEMPERATURE EFFECTS ON SPINACH PLASTOCYANIN:MOLECULAR DYNAMICS SIMULATION STUDY

Romanian Journal of Biochemistry

مجلات خارجی 2011 July Volume (48) No (2) Pages (101-118)

THEORETICAL STUDY ON BEHAVIOR OF WATER MOLECULES AROUND SPINACH PLASTOCYANIN

Romanian Journal of Biochemistry

مجلات خارجی 2011 July Volume (48) No (2) Pages (119-134)

Conformational stability, molecular structure, intramolecular hydrogen bonding, and vibrational spectra of 5,5-dimethylhexane-2,4-dione

Journal of Molecular Structure

مجلات خارجی 2011 July Volume (998) No (1) Pages (99-109)

Structure and vibrational assignment of bis(4-amino-3-penten-2-onato)nickel(II). A density functional theoretical study

Journal of Molecular Structure

مجلات خارجی 2011 June Volume (997) No (1) Pages (117-125)

Study of structure and properties of Lidocaine: hydroxypropyl-ß-cyclodxtrin inclusion complex

Journal of Pharmacy Research

مجلات خارجی 2011 April Volume (4) No (5) Pages (1562-1563)

Conformational analysis, tautomerization, IR, Raman, and NMR studies of benzyl acetoacetate

Journal of Molecular Structure

مجلات خارجی 2011 February Volume (987) No (1) Pages (241-254)

Water-gas-shift kinetics over a Fe/Cu/La/Si catalyst in Fischer–Tropsch synthesis

Chemical Engineering Research and Design

مجلات خارجی 2011 February Volume (89) Pages (262-269)

Influence of temperature, pressure, nanotube’s diameter and intertube distance on methane adsorption in homogeneous armchair open-ended SWCNT triangular arrays

Theoretical Chemistry Accounts

مجلات خارجی 2011 January Volume (128) No (2) Pages (231-240)

Molecular structure and vibrational assignments of bis(4-aminopent-3-en-2-onato)copper(II): A detailed density functional theoretical study

Journal of Molecular Structure

مجلات خارجی 2011 January Volume (985) No (2) Pages (139-147)

Erratum to ‘‘Structure and vibrational assignment of bis(4-amino-3-penten-2-onato)nickel(II). A density functional theoretical study’’ [J. Mol. Struct. 997 (2011) 117–125]

Journal of Molecular Structure

مجلات خارجی 2011 January Volume (1002) No (1) Pages (187-187)

Conformational Stabilities, EPR, IR and VCD Studies of Tris(ethylenediamine)nickel(II) Chloride

Journal of the Iranian Chemical Society

مجلات خارجی 2010 December Volume (7) No (4) Pages (934-945)

Studies of carbonaceous species in alkali promoted iron catalysts during Fischer–Tropsch synthesis

Journal of Industrial and Engineering Chemistry

مجلات خارجی 2010 October Volume (16) Pages (1025-1032)

Deactivation studiesofFischer–Tropschsynthesison nano-structured ironcatalyst

Journal of Molecular Catalysis A: Chemical

مجلات خارجی 2010 August Volume (330) Pages (112-120)

Kinetics studies of nano-structured iron catalyst in Fischer-Tropsch synthesis

Journal of Natural Gas Chemistry

مجلات خارجی 2010 August Volume (19) No (4) Pages (441-445)

Kinetics of the water-gas shift reaction in Fischer-Tropsch synthesis over a nano-structured iron catalyst

Journal of Natural Gas Chemistry

مجلات خارجی 2010 August Volume (19) No (4) Pages (362-368)

Deactivation studies of nano-structured iron catalyst in Fischer-Tropsch synthesis

Journal of Natural Gas Chemistry

مجلات خارجی 2010 May Volume (19) No (3) Pages (333-340)

Vibrational assignment and proton tunneling in pyridine–pyridinium complexes

Journal of Molecular Structure

مجلات خارجی 2010 May Volume (971) No (1) Pages (39-46)

Fischer-Tropsch synthesis by nano-structured iron catalyst

Journal of Natural Gas Chemistry

مجلات خارجی 2010 May Volume (19) No (3) Pages (284-292)

Water-gas-shift kinetic over nano-structured iron catalyst in FischereTropsch synthesis

Journal of Natural Gas Science and Engineering

مجلات خارجی 2010 May Volume (2) No (2) Pages (79-85)

Effect of nano-particle size on product distribution and kinetic parameters of Fe/Cu/La catalyst in Fischer-Tropsch synthesis

Journal of Natural Gas Chemistry

مجلات خارجی 2010 May Volume (19) No (2) Pages (107-116)

Structure, intramolecular hydrogen bonding, and vibrational spectraof 2,2,6,6-tetramethyl-3,5-heptanedione

Journal of Molecular Structure

مجلات خارجی 2010 April Volume (970) No (1) Pages (160-170)

Kinetic studies of the FischereTropsch synthesis over La, Mg and Ca promoted

Journal of Natural Gas Science and Engineering

مجلات خارجی 2010 March Volume (2) No (2) Pages (61-68)

The nature of intramolecular hydrogen bond in 2-nitromalonaldehyde

Chemical Physics

مجلات خارجی 2010 January Volume (368) No (1) Pages (62-65)

Structure and vibrational assignment of magnesium acetylacetonate: A density functional theoretical study

Journal of Molecular Structure

مجلات خارجی 2009 November Volume (938) No (127) Pages (76-81)

Conformation and vibrational spectra and assignment of 2-thenoyltrifluoroacetone

Journal of Molecular Structure

مجلات خارجی 2009 June Volume (932) No (127) Pages (112-122)

Spectra and structure of binary azeotropes VI-benzene-methanol

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2009 May No (73) Pages (828-832)

Structure and vibrational assignment of beryllium acetylacetonate

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2009 May No (73) Pages (342-347)

Conformational stabilities, infrared, and vibrationaldichroism spectroscopy studies of tris(ethylenediamine) zinc(II) chloride

Journal of Molecular Modeling

مجلات خارجی 2009 March No (15) Pages (25-34)

Structural, IR, and EPR studies of the bis(methoxyacetato)diaquo-copper(II) complex

Journal of Molecular Modeling

مجلات خارجی 2009 February No (15) Pages (391-395)

Conformational analysis, tautomerization, IR, Raman, and NMR studies of 3-phenylazo-2,4-pentanedione

Journal of Molecular Structure

مجلات خارجی 2009 January No (127) Pages (301-309)

Density functional theory and Møller-Plesset studies of hindered rotations of acetone

Journal of Molecular Modeling

مجلات خارجی 2008 December No (14) Pages (1173-1181)

Structure and vibrational assignment of 3-nitro-2,4-pentanedione: A densityfunctional theoretical study

Journal of Molecular Structure

مجلات خارجی 2008 October Volume (892) Pages (23-38)

Hydrogen bond strength and vibrational assignment of the enolform of 3-(phenylthio)pentane-2,4-dione

Journal of Molecular Structure

مجلات خارجی 2008 June Volume (889) Pages (165-176)

Conformation, structure, intramolecular hydrogen bonding,and vibrational assignment of 4,4,4-trifluoro-1-(2-furyl)-1,3-butanedione

Journal of Molecular Structure

مجلات خارجی 2008 May Volume (882) Pages (153-167)

Study of interaction of Spironolactone with Hydroxypropyl-β-Cyclodextrin in aqueous solution and in the solid state

Journal of Molecular Structure

مجلات خارجی 2008 May Volume (878) Pages (78-83)

Structure and vibrational assignment of the enol form of 3-chloro-pentane-2,4-dione

Journal of Molecular Structure

مجلات خارجی 2008 April Volume (873) Pages (79-88)

Structure and vibrational assignment of the enol form 1-chloro-1,1-difluoro-pentane-2,4-dione

Journal of Molecular Structure

مجلات خارجی 2008 April Volume (878) Pages (10-21)

Intramolecular hydrogen bonding in 3-Methylthio-pentane-2,4-dione

Journal of Molecular Structure

مجلات خارجی 2008 April Volume (854) Pages (54-62)

Theoretical studies of the tetrachlorocuprate (II) anion: ADF geometry optimization, and calculation of the PES, EPR parameters, and vibrational frequencies

Journal of Theoretical and Computational Chemistry

مجلات خارجی 2008 January Volume (7) No (1) Pages (53-65)

Methimazole-disulfide as an Anti-Thyroid Drug Metabolite Catalyzed the Highly Regioselective Conversion of Epoxides to Halohydrins with Elemental Halogens

Bulletin of Korean Chemical Society

مجلات خارجی 2008 January Volume (29) No (1) Pages (51-56)

Rapid Simultaneous of Ferric and Ferrous Ions in Geological Solution Sample with new Synthesized beta-diketone, 3-(ortho-methoxyphenylthio)pentane-2,4-dione

Asian Journal of Chemistry

مجلات خارجی 2007 August

Theoretical Vibrational Spectra Studies: The Effect of Ring Size on the Carbonyl Vibrational Frequencies

Journal of Theoretical and Computational Chemistry

مجلات خارجی 2007 August

Structure and Vibrational assignment of 3,4-diacetyl-2,5-hexanedione

Journal of Molecular Structure

مجلات خارجی 2007 July

Vibrational Assignment of Trifluorobenzoylacetone

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2007 June

Vibrational assignment of dibenzoylmethane. A density functional theoretical study

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2007 May

A 1,2-dibenzoyl-cyclopentadiene derivative as a new potential chelating agent in geological materials

Asian Journal of Chemistry

مجلات خارجی 2007 April

Vibrational assignment and structure of trifluorobenzoylacetone: A density functional theoretical study

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2007 March Volume (66) Pages (626-636)

Laser induced fluorescence bands in the FT-Raman spectra of bioceramics

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2007 March Volume (66) Pages (199-201)

Vibrational assignment and structure of benzoylacetone: A density functional theoretical study

Journal of Molecular Structure

مجلات خارجی 2006 August Volume (794) No (1) Pages (204-214)

Intramolecular hydrogen bonding in 2-nitromalonaldehyde: Infrared spectrum and quantum chemical calculations,

Journal of Molecular Structure

مجلات خارجی 2006 May Volume (782) Pages (191-199)

Molecular Structure, and Intramolecular Hydrogen Bonding of Thenoyltrifluoroacetone

Journal of Theoretical and Computational Chemistry

مجلات خارجی 2006 May Volume (5) No (3) Pages (647-664)

Conformational stability, molecular structure, and intramolecular hydrogen bonding of thenoyltrifluo

Journal of Theoretical and Computational Chemistry

مجلات خارجی 2006 March Volume (3) No (5) Pages (647-664)

Spectroscopic study of 2,3-bis(p-methoxybenzoyl)cyclopentadiene as potential iron(III)-chelating age

Russian Journal of General Chemistry

مجلات خارجی 2006 March Volume (76) No (5) Pages (753-756)

Structure and vibrational assignment of the enol form of 1,1,1-trifluoro-2,4-pentanedione

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2006 March Volume (65) Pages (387-396)

Stoichiometry Determination across the Face of Hg1-xCdxTe Semiconductors

Asian Journal of Chemistry

مجلات خارجی 2005 May Volume (17) No (2) Pages (702-706)

A two-dimensional potential function for bent hydrogen bonded systems.II-6-hydroxy-2- formylfulvene

Journal of Molecular Structure

مجلات خارجی 2005 May Volume (730) Pages (17-21)

Preparation and spectral investigation of bis[N-(substituted-phenyl)thiobenzamidato]mercury(II) complexes

Sayyed Faramarz Tayyari ، ، ، ، ، ،

Journal of Coordination Chemistry

مجلات خارجی 2005 January Volume (58) No (11) Pages (955-962)

Preparation and Spectral Investigation of Bis[N(2-methyl-phenyl) 4-Nitro-thiobenzamidato]- mercury(II), Bis[N(2-methoxy-phenyl) 4-Nitro-thiobenzamidato]mercury(II), and Bis[N(2-chloro-phenyl) 4-Nitro-thiobenzamidato]mercury(II) Complexes

Phosphorus, Sulfur, and Silicon and the Related Elements

مجلات خارجی 2005 January Volume (180) No (1) Pages (1863-1871)

Structural, potential surface and vibrational spectroscopy studies of hypophosphorous acid in the gas and liquid phases. A theoretical study

Journal of the Korean Chemical Society

مجلات خارجی 2005 January Volume (49) No (2) Pages (1-9)

o-Phenylenediamine as a New Catalyst in the Highly Regioselective Conversion of Epoxides to Halohydrins with Elemental Halogens

Monatshefte fur Chemie

مجلات خارجی 2004 September Volume (135) No (9) Pages (1101-1111)

Molecular structure and vibrational assignment of dimethyl oxaloacetate

Journal of Molecular Structure

مجلات خارجی 2004 March Volume (694) Pages (91-104)

Synthesis and characterization of bis (organothiolato) mercury(II) complexes by desproportionation o

Journal of Coordination Chemistry

مجلات خارجی 2004 March Volume (57) Pages (1387-1392)

Fourier Transform Infrared and Raman Spectra, Vibrational Assignment and Density Functional Theory Calculations of Naphthazarin

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2004 March Volume (60) Pages (111-120)

Fourier transforms infrared spectra and structure of triformylmethane. A density functional theoretical study

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2003 March Volume (59) Pages (17-21)

A two-dimensional double minimum potential function for bent

Journal of Molecular Structure-theochem

مجلات خارجی 2003 January Volume (637) Pages (171-181)

Vibrational assignment of 4-amino-3-penten-2-one

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2002 March Volume (58) Pages (1681-1695)

vibrational assignment of aluminum(III) tris - acetylacetone

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2002 January Volume (58) Pages (2669-2684)

structure and vibrational spectra of the enol form of hexafluoro- acetylacetone. a density functiona

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2001 December Pages (1669-1679)

vibrational assignment and structure of 4-amino-3-cyano-3-penten-2-one

Journal of Molecular Structure

مجلات خارجی 2001 December

interaction of transition-metal-substituted heteropolytungstates with adenosine and determination of

Asian Journal of Chemistry

مجلات خارجی 2001 December

Vibrational assignment of α-cyanoacetylacetone

Vibrational Spectroscopy

مجلات خارجی 2001 May Volume (26) Pages (187-199)

vibrational assignment of acetylacetone

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 2000 March Volume (56) Pages (2679-2691)

molecular conformation and intramolecular hydrogen bonding in 4-amino-3-penten-2-one

Journal of Molecular Structure-theochem

مجلات خارجی 1999 December Pages (11-15)

A comprehensive investigation of variations in melting range and NMR data of 2,4-dinitrophenylhydrazine derivatives

Perkin Transactions 2

مجلات خارجی 1998 April Volume (2) Pages (2195-2200)

On the reassignment of Vibrational frequencies of Malonaldehyde

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 1998 February Volume (54) Pages (255-263)

Vibrational assignment of C2v deuterium substituted pyrimidines

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 1998 January Volume (55) No (2) Pages (179-188)

Spectroscopic Studies of intramolecular H-bond in the enol form of -diketones. II. Strength of Bond

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 1979 March Volume (35) Pages (1289-1295)

Spectroscopic Studies of intramolecular H bond in the enol form of -diketones. I. Frequencies assignment “Spectrochim

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

مجلات خارجی 1979 February Volume (35) Pages (1266-1276)

Structure and vibrational analysis of copper (II) heptane-3,5-dione

بیستمین کنگره شیمی ایران

کنفرانس های خارجی | 2018-07-17

Tautomeric Equilibria Studies by UV-Vis Spectroscopy in β-diketones

بیستمین کنگره شیمی ایران

کنفرانس های خارجی | 2018-07-17

Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring in some β-diketones and schiff bases

بیستمین کنگره شیمی ایران

کنفرانس های خارجی | 2018-07-17

Vibrational assignment and the effect of -methyl and ethyl substitutions on the Cu-O strength in bis-(3-alkylpentane-2,4-dionato)copper(II); An experimental and DFT study

XIVth International Conference on Molecular Spectroscopy

کنفرانس های خارجی | 2017-09-03

Conformational analysis of 2-(((1-phenylethyl)imino)methyl)phenol and its halogen substitutions, as a Schiff base with chiral carbon, A DFT study

بیستمین کنفرانس شیمی فیزیک ایران

کنفرانس های خارجی | 2017-08-20

Structure, vibrational analysisi and intramolecular hydrogen bond strength of some 4-amino-3-penten-2-one derivatives

9th Euro-Mediterranean Symposium on LIBS / Pisa

کنفرانس های خارجی | 2017-06-11

Structure and geometry of Tetrakis(thiourea) platinum(II) and its guanine substituted complexes, Anticancer compounds

هجدهمین کنفرانس شیمی معدنی ایران

کنفرانس های خارجی | 2017-03-07

PROTON TUNNELING IN PYRIDINE-PYRIDININIUM AND ITS 2-AMINO AND 2-AMINO-4-METHYL DERIVATIVES COMPLEXES

18th Iranian Physical Chemistry Conference

کنفرانس های خارجی | 2016-03-05

NORMAL COORDINATE ANALYSIS AND VIBRATIONAL ASSIGNMENTS FOR PYRIDINE AND ITS DEUTERATED DERIVATIVES

18th Iranian Physical Chemistry Conference

کنفرانس های خارجی | 2016-03-05

CONFORMATIONAL ANALYSIS AND INTRAMOLECULAR HYDROGEN BONDING IN HEPTANE-3-AMINO-5-ONE

18th Iranian Physical Chemistry Conference

کنفرانس های خارجی | 2016-03-05

Structure of bis(3-amino-1-phenyl-2-buten-1-onato) copper(II) and prediction of its formation constant

16th Iranian Physical Chemistry Conference

کنفرانس های خارجی | 2013-10-29

Conformational analysis and intramolecular hydrogen bond strength of methyl 3-aminocrotonate

16th Iranian Physical Chemistry Conference

کنفرانس های خارجی | 2013-10-29

Structure And Vibrational Analysis Of Ethyl 3-Amino-2-Butenoate

44th World Chemistry Congress

کنفرانس های خارجی | 2013-08-11

The formation constants determination of α-formyl acetylacetonate complex by pH-metric titration

19th Iranian Seminar of Analytical Chemistry

کنفرانس های خارجی | 2013-02-26

The theoretical and experimental 1H NMR study of some beta-diketones (A DFT calculation

19th Iranian Seminar of Analytical Chemistry

کنفرانس های خارجی | 2013-02-26

Synthesis, structure, UV-visible spectrum, and formation constant of bis (3-amino-1-phenyl-2-buten-1-onato)copper (II) and comparison with bis (4-aminopent-3-en-2-onato) copper (II

19th Iranian Seminar of Analytical Chemistry

کنفرانس های خارجی | 2013-02-26

Determination and comparison of formation constants of bis(4-amino-3-penten-2onato) copper(II) and Nickel (II

پانزدهمین کنفرانس شیمی فیزیک ایران

کنفرانس های خارجی | 2012-09-03

Structure and vibrational spectra of methyl 3-(methylamino)-2-Butenoate. A density functional theoretical study

15th Iranian Chemistry Congress

کنفرانس های خارجی | 2011-09-04

Structure and conformation of lidocaine and Prilocaine. A DFT study

15th Iranian Chemistry Congress

کنفرانس های خارجی | 2011-09-04

DFT calculations and NBO analysis on stability of cis and trans isomers of bis(4-amino-3-penten-2-onato)nickel(II)

15th Iranian Chemistry Congress

کنفرانس های خارجی | 2011-09-04

Theoretical Molecular Structures and Vibrational Analysis of Monohalogenated Thiophenols

15th Iranian Chemistry Congress

کنفرانس های خارجی | 2011-09-04

Structure and vibrational assignment of cobalt(III) formylacetylacetonate

15th Iranian Chemistry Congress

کنفرانس های خارجی | 2011-09-04

IR and Raman spectrophotometric studies on the effects of pH and temperature on structural stability of human serum albumin(HSA)

15th Iranian Chemistry Congress

کنفرانس های خارجی | 2011-09-04

Fourier Transform Infrared and Raman Spectra and Structure of Methyl 3-(Amino)-2-Botenoate. A Density Functional Theoretical Study

Advances in Applied Physics and Materials Science Congress - APMAS 2011

کنفرانس های خارجی | 2011-05-12

Conformations and Intramolecular hydrogen bonding in 3-Bromodibenzoylmethane

14th Iranian Physical Chemistry Conference

کنفرانس های خارجی | 2011-02-25

Resonance assisted intramolecular hydrogen bonding of 6-hydroxy-6-(2-thienyl)-2-thenoylfulvene

14th Iranian Physical Chemistry Conference

کنفرانس های خارجی | 2011-02-25

Intramolecular hydrogen bonding of 1,1,1-trifluoro-5,5-dimethyl-2,4- hexanedione. A vibrational spectroscopic study (Part II)

14th Iranian Physical Chemistry Conference

کنفرانس های خارجی | 2011-02-25

Synthesis, Structure, and vibrational assignment of 3-amino-1-phenyl-2-buten-1-one

14th Iranian Physical Chemistry Conference

کنفرانس های خارجی | 2011-02-25

Conformation analysis, tautomerism, and vibrational assignment of 1- amino-2-keto-6-cyclohexene

14th Iranian Physical Chemistry Conference

کنفرانس های خارجی | 2011-02-25

Density functional efficiency in calculation of vibrational spectra of carbonyl compounds

14th Iranian Physical Chemistry Conference

کنفرانس های خارجی | 2011-02-25

Conformational analysis, structure and vibrational assignment of hexafluoroacetone. A density functional theory study

14th Iranian Physical Chemistry Conference

کنفرانس های خارجی | 2011-02-25

Kinetics studies of nano-structured iron catalyst in Fischer-Tropsch synthesis

9th Natural Gas Conversion Symposium

کنفرانس های خارجی | 2010-05-30

Thermal unfolding molecular dynamics simulation of spinach plastocyanin

نهمین همایش بیوشیمی فیزیک ایران

کنفرانس های خارجی | 2010-02-24

Synthesis, Structure and vibrational assignment of b is(4-aminopent-3-en-2-onato) copper(II)

یازدهمین کنفرانس شیمی معدنی ایران

کنفرانس های خارجی | 2009-05-13

theoretical and experimental determination of enthalpies, entropies and stability constants of b-dik

ششمين سمينار شيمي، فيزيك ايران - اروميه

کنفرانس های خارجی | 2002-09-23

molecular conformation and intramolecular hydrogen bonding in amino methylene malonaldehyde. an ab i

ششمين سمينار شيمي، فيزيك ايران - اروميه

کنفرانس های خارجی | 2002-09-23

effect of pressure on the structure and vibrational spectra of intramolecular hydrogen bond systems

ششمين سمينار شيمي، فيزيك ايران - اروميه

کنفرانس های خارجی | 2002-09-23

l11. ab initio dft study and conformation analyses of hexafluoro - acetylacetone and trifluoro- acet

چهارمين سمينار شيمي فيزيك ايران - كيش

کنفرانس های خارجی | 2001-02-19

مطالعه نظری و تجربی تاتومری مشتقات هالوژنه پارا تری فلوئوروبنزوئیل استون به کمک نظریه تابعی - چگالی و طیف سنجی ارتعاشی

شیمی کوانتومی و اسپکتروسکوپی

مجلات داخلی | مرداد ۱۳۹۸ دوره (9) شماره (29) صفحات (53-71)

The effect of bromination and media on the hydrogen bond strength of pyridinium perchlorate

دوازدهمین همایش ملی شیمی پیام نور

کنفرانس های داخلی | ۱۳۹۴/۰۲/۲۳

بررسی ساختارو وقذرت پیونذ فلز با لیگانذ کمپلکس آلومینیوم تری فلوئورو استیل استونات با استفاده از نظریه DFT

Ist National Chemistry Conference

کنفرانس های داخلی | ۱۳۹۰/۰۹/۰۲

بررسی ساختار وطیف ارتعاشی نظری مس (II)دی بنزوئیل متان با استفاده ازنظریه تابعی چگال

Ist National Chemistry Conference

کنفرانس های داخلی | ۱۳۹۰/۰۹/۰۲