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

被引：98

作者：

Crescenzi, O

Pavone, M

De Angelis, F

Barone, V

机构：

[1] Univ Naples Federico II, Dipartimento Chim, Complesso Univ Monte Sant Angelo, I-80126 Naples, Italy

[2] Univ Perugia, CNR, ISTM, Dipartimento Chim, I-60123 Perugia, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2005年 / 109卷 / 01期

关键词：

D O I：

10.1021/jp046334i

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：445 / 453

页数：9

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