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

Journal of Molecular Graphics and Modelling

Volumn 44, Issue , 2013, Pages 120-128

  Chahkandi, Behzad ^a   Tayyari, Sayyed Faramarz ^a   Bakhshaei, Maliheh ^a   Chahkandi, Mohammad ^b  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b HAKIM SABZEVARI UNIVERSITY   (Iran)

Author keywords

DFT calculations; Oxadiazole; Proton transfer; Solvent effect; Tautomerism; Water assisted

Indexed keywords

CONTINUUM MECHANICS; EQUILIBRIUM CONSTANTS; FREE ENERGY; GAS HYDRATES; GASES; GIBBS FREE ENERGY; PROTON TRANSFER; RATE CONSTANTS; SOLVENTS;

DFT CALCULATION; OXADIAZOLES; SOLVENT EFFECTS; TAUTOMERISM; WATER ASSISTED;

MOLECULES;

1,3,4 OXADIAZOLE DERIVATIVE; WATER;

ARTICLE; DENSITY FUNCTIONAL THEORY; DRUG STRUCTURE; ENERGY; ENVIRONMENT; EQUILIBRIUM CONSTANT; GAS; GEOMETRY; PRIORITY JOURNAL; SOLVENT EFFECT; TAUTOMER; THEORY;

DFT CALCULATIONS; OXADIAZOLE; PROTON TRANSFER; SOLVENT EFFECT; TAUTOMERISM; WATER ASSISTED;

GASES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; OXADIAZOLES; PHASE TRANSITION; SOLUTIONS; THERMODYNAMICS; WATER;

EID: 84879197235     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2013.04.002     Document Type: Article

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