Distortion of electronic structure in solvated molecules: Tautomeric equilibrium of 2-pyridone and 2-hydroxypridine in water studied by the RISM-SCF method

Journal of Physical Chemistry A

Volumn 108, Issue 11, 2004, Pages 2097-2102

  Sato, Hirofumi ^a   Hirata, Fumio ^b   Sakaki, Shigeyoshi ^a  

^a KYOTO UNIVERSITY   (Japan)

^b GRADUATE UNIVERSITY FOR ADVANCED STUDIES   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRONIC STRUCTURE; FREE ENERGY; ORGANIC SOLVENTS; PHASE DIAGRAMS; PHASE EQUILIBRIA; WATER;

HYDROXYPRIDINE; MICROSOLVATION; PYRIDONE; SOLVATED MOLECULES; TAUTOMERIC EQUILIBRIUM; TAUTOMERIZATION;

MOLECULAR DYNAMICS;

EID: 1642484354     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp036988b     Document Type: Article

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