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    Molecular structure, spectroscopic investigations and computational study on the potential molecular switch of (E)-1-(4-(2- hydroxybenzylideneamino)phenyl)ethanone 

    Type: Journal Paper
    Author : Ayoub Kanaania; Davood Ajloo; Hamzeh Kiyani; Hasan Ghasemian; محمد وکیلی; Mina Feizabadi; Mohamad Vakili
    Year: 2016
    Abstract:

    This paper presents a combined experimental and theoretical study on an ortho-hydroxy Schiff base

    compound, (E)-1-(4-(2-hydroxybenzylideneamino)phenyl)ethanone. The spectroscopic and electrochemical

    properties ...

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

    Type: Conference Paper
    Author : وحیدرضا داروگر; محمد وکیلی; سیدفرامرز طیاری; Vahidreza Darugar; Mohamad Vakili; Sayyed Faramarz Tayyari
    Year: 2018
    Abstract:

    In general, β-dicarbonyl compounds may exist in several tautomeric forms. It is well known that the cis-enol form of β-diketones is characterized by a strong intramolecular hydrogen bond. Benzoylacetone (BA) and trifluorobenzoylacetone (TFBA) can...

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

    Type: Journal Paper
    Author : Saeed Reza Emamian; Luis Ramón Domingo; سیدفرامرز طیاری; Sayyed Faramarz Tayyari
    Year: 2014
    Abstract:

    tThe tautomeric conversion of pyridazin-3(2H)-one 1 into pyridazin-3-ol 2 has been theoretically studiedusing density functional theory (DFT) methods at the B3LYP/6-311++G** level. Two mechanisms havebeen considered for this process: (i) one...

    Synthesis, characterization and intramolecular proton transfer of 3,3’-Dihydroxy-4,4’-[5-methyl-1,3-phenylenebis(nitrilomethylidyne)]-bis-phenol 

    Type: Journal Paper
    Author : حسین اشتیاق حسینی; S. Ali Beyramabadi; Ali Morsali; مسعود میرزائی شهرابی; Hamed Chegini; Morteza Elahi; Mohammad Ali Naseri; Hossein Eshtiagh Hosseini; Masoud Mirzaei Shahrabi
    Year: 2014
    Abstract:

    A newly synthesized Schiff base, 3,3’-Dihydroxy-4,4’-[5-methyl-1,3-phenylenebis(nitrilomethylidyne)]-bis-phenol, was characterized experimentally. Its geometries optimization, tautomerization, assignment of the IR bands and NMR chemical shifts were...

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

    Type: Journal Paper
    Author : Behzad Chahkandi; سیدفرامرز طیاری; Maliheh Bakhshaei; Mohammad Chahkandi; Sayyed Faramarz Tayyari
    Year: 2013
    Abstract:

    Investigation of tautomerism and transition states in a derivative of 1,3,4-oxadiazole (A, B, C and D)

    in the gas phase and in solution and in a micro hydrated environment with 1–3 water molecules was

    performed by calculations...

    Tautomeric stability, molecular structure, NBO, electronic and NMR analyses of salicylideneimino-ethylimino-pentan-2-one 

    Type: Journal Paper
    Author : Ayoub Kanaani; Davood Ajloo; Gholamhossein Grivani; Abbaseh Ghavami; محمد وکیلی; Mohamad Vakili
    Year: 2016
    Abstract:

    Abstract

    The experimental and theoretical studies on asymmetrical Schiff base, salicylideneimino-ethylimino-pentan-2-one (SEIPO) were studied. The tautomerism of SEIPO was also studied by calculations using density functional theory (DFT...

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

    Type: Journal Paper
    Author : سیدفرامرز طیاری; Farnaz Naghavi; Sahar Pojhan; Ryan W. McClurg; Robert Erick Sammelson; Sayyed Faramarz Tayyari
    Year: 2011
    Abstract:

    results. NMR studies indicate that BAA exists mainly as a keto tautomer in all considered solutions. The Gibbs energies for keto/enol tautomerization were calculated at the B3LYP level, with several basis sets, in both gas phase and CH3CN solution (using...

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

    Type: Journal Paper
    Author : فاطمه دولتی; سیدفرامرز طیاری; محمد وکیلی; Fatemeh Dolati; Sayyed Faramarz Tayyari; Mohamad Vakili
    Year: 2015
    Abstract:

    Molecular structures of the stable conformers of cis-enol and keto forms of 3-bromo-pentane-2,4-dione (α-bromo-acetylacetone, BrAA) have been investigated by means of Density Functional Theory (DFT) calculations and the ...

    Experimental and Theoretical Studies on the Tautomerism in 2-Aminopyridines and 2(1H)-pyridinones: Synthesis of 2-Amino-4-aryl-3-cyano-6-(3,4-dimethoxyphenyl)pyridines and 4-Aryl-3-cyano-6-(3,4-dimethoxyphenyl)-2(1H)-pyridinones 

    Type: Journal Paper
    Author : Abolghasem Davoodnia; Paria Attar; Ali Morsali; حسین عشقی; Niloofar Tavakoli-Hoseini; Shahriar Khadem; Hossein Eshghi
    Year: 2011
    Abstract:

    Under solvent-free conditions and in one-pot, a series of 2-amino-4-aryl-3-cyano-6-(3,4-dimethoxyphenyl)-

    pyridines and 4-aryl-3-cyano-6-(3,4-dimethoxyphenyl)-2(1H)-pyridinones were prepared using 3,4-

    dime ...

    A theoretical study of RNA base pairs: Conformational and kinetic study of Uracil 

    Type: Conference Paper
    Author : محمدصادق صادقی گوغری; Alireza Nowroozi; محمدرضا حسین دخت; mohammadsadegh sadeghi googheri; Mohammad Reza Housaindokht
    Year: 2011
    Abstract:

    In this study the stability order and tautomeric equilibriums of the

    uracil conformers were investigated at the HF, MP2 and B3LYP levels of

    theory using different types of basis sets. Furthermore the compound

    method, CBS-4M...

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