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Journal of Molecular Structure: THEOCHEM

Volumn 544, Issue 1-3, 2001, Pages 191-203

Solvent effects on vibrational modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones

(3) Cappelli, Chiara a Silva, Clarissa O b Tomasi, Jacopo b

a SCUOLA NORMALE SUPERIORE (Italy)

b UNIVERSITY OF PISA (Italy)

Author keywords

Polarizable continuum model; Scaling; Solvation; Solvent functions; Vibrational frequencies

Indexed keywords

ALKYL GROUP; CARBONYL DERIVATIVE; KETONE DERIVATIVE; SOLVENT;

ARTICLE; HYDROGEN BOND; MATHEMATICAL ANALYSIS; MOLECULAR INTERACTION; QUANTUM MECHANICS; SOLVATION; VIBRATION;

EID: 84962383069 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(01)00390-6 Document Type: Article

Times cited : (22)

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