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 → π*) and NMR (13C and17O) spectra of acetone in aqueous solution. an integrated car-parrinello and DFT/PCM approach

De Angelis, Filippo;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/11391/1442810
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