Phenol-quinone tautomerism in (arylazo)naphthols and the analogous schiff bases: Benchmark calculations

Journal of Physical Chemistry A

Volumn 118, Issue 4, 2014, Pages 778-789

  Ali, S Tahir ^a,c   Antonov, Liudmil ^b   Fabian, Walter M F ^c  

^a FEDERAL URDU UNIVERSITY OF ARTS   (Pakistan)

^b INSTITUTE OF ORGANIC CHEMISTRY   (Bulgaria)

^c UNIVERSITY OF GRAZ   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARK CALCULATIONS; FREE ENERGY PERTURBATION; OPLS-AA FORCE FIELD; SCHIFF BASIS; SOLVATION MODELS; SOLVENT EFFECTS; TAUTOMERIZATIONS; VARIOUS DENSITIES;

ELECTRIC CIRCUIT BREAKERS; NAPHTHOL; SOLVATION; SOLVENTS;

FUNCTIONAL GROUPS;

EID: 84893482215     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp411502u     Document Type: Article

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