Solvent effects on the UV (n --> pi*) and NMR (13C and 17O) spectra of acetone in aqueous solution. An integrated car-parrinello and DFT/PCM approach.
The accurate reproduction of ultraviolet and nuclear magnetic resonance spectra of acetone in aqueous solution is used as a test of an integrated computational tool rooted in the density functional theory, the polarizable continuum model, and the Car-Parrinello dynamics. The analysis and solution of several conceptual and practical issues results in a robust and effective approach, which also can be used by nonspecialists and provides a general and powerful complement to experimental techniques.
Crescenzi
Orlando
O
Dipartimento di Chimica, Università di Napoli Federico II, Complesso Universitario di Monte Sant'Angelo, Via Cintia, I-80126 Napoli, Italy.
Pavone
Michele
M
De Angelis
Filippo
F
Barone
Vincenzo
V