DFT and MP2 study of isomery scheme in Formazan and intermolecular and intramolecular proton transfer between its tautomers

International Journal of Quantum Chemistry

Volumn 112, Issue 4, 2012, Pages 1215-1224

  Tavakol, Hossein ^a  

^a UNIVERSITY OF ZABOL   (Iran)

Author keywords

DFT calculations; formazan; isomerism; proton transfer; water assisted

Indexed keywords

ACTIVATION BARRIERS; DFT CALCULATION; DIFFERENT SOLVENTS; FORMAZAN; GASPHASE; INTERCONVERSIONS; INTRAMOLECULAR PROTON TRANSFER; IR FREQUENCIES; ISOMERISM; MOLECULAR PARAMETERS; MOLLER-PLESSET; RELATIVE ENERGIES; RELATIVE STABILITIES; ROOM TEMPERATURE; TETRA-HYDROFURAN; THERMODYNAMIC DATA; TRANSITION STATE; WATER CLUSTER;

ACETONE; DENSITY FUNCTIONAL THEORY; GASES; ORGANIC SOLVENTS; PROTON TRANSFER; RATE CONSTANTS; STEREOCHEMISTRY; THERMOANALYSIS;

ISOMERS;

EID: 84855870890     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23092     Document Type: Article

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