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.

Solvent effects on the UV(n->p*) and NMR (13C and 17O) spectra of acetone in aqueous solution. An integrated Car Parrinello and DFT/PCM approach

BARONE, Vincenzo
2005

Abstract

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.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/5201
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