The accurate reprodn. of UV and NMR spectra of acetone in aq. soln. is used as a test of an integrated computational tool rooted in the d. functional theory, the polarizable continuum model, and the Car-Parrinello dynamics. The anal. and soln. 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 exptl. techniques.
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 / Crescenzi, Orlando; Pavone, Michele; F., DE ANGELIS; Barone, Vincenzo. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - STAMPA. - 109:1(2005), pp. 445-453. [10.1021/jp046334i]
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
CRESCENZI, ORLANDO;PAVONE, MICHELE;BARONE, VINCENZO
2005
Abstract
The accurate reprodn. of UV and NMR spectra of acetone in aq. soln. is used as a test of an integrated computational tool rooted in the d. functional theory, the polarizable continuum model, and the Car-Parrinello dynamics. The anal. and soln. 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 exptl. techniques.| File | Dimensione | Formato | |
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