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

Journal of Molecular Graphics and Modelling

Volumn 49, Issue , 2014, Pages 47-54

  Emamian, Saeed Reza ^a   Domingo, Luis Ramón ^b   Tayyari, Sayyed Faramarz ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

DFT calculations; Explicit and implicit solvation models; Pyridazinone; Solvent effects; Tautomerism

Indexed keywords

ACTIVATION ENERGY; HYDROGEN; SOLVATION; SOLVENTS;

DFT CALCULATION; IMPLICIT SOLVATION MODELS; PYRIDAZINONE; SOLVENT EFFECTS; TAUTOMERISM;

DENSITY FUNCTIONAL THEORY;

3(2H) PYRIDAZINONE; DIMER; MONOMER; PYRIDAZIN 3 OL; PYRIDAZINONE DERIVATIVE; UNCLASSIFIED DRUG; PYRIDAZINE; PYRIDAZINE DERIVATIVE; SOLVENT;

ARTICLE; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; GEOMETRY; PRIORITY JOURNAL; PROTON TRANSPORT; SOLVATION; SOLVENT EFFECT; TAUTOMER; THEORETICAL STUDY; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; THEORETICAL MODEL; THERMODYNAMICS;

HYDROGEN BONDING; MODELS, THEORETICAL; MOLECULAR STRUCTURE; PYRIDAZINES; SOLVENTS; THERMODYNAMICS;

EID: 84893933113     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2014.01.006     Document Type: Article

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