Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems

被引：26

作者：

Barone, Vincenzo ^{[1
]}

Cimino, Paola ^{[1
]}

Crescenzi, Orlando ^{[1
]}

Pavone, Michele ^{[1
]}

机构：

[1] Univ Naples Federico II, Dipartimento Chim, I-80126 Naples, Italy

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2007年 / 811卷 / 1-3期

关键词：

spectroscopic parameters; UV; NMR; EPR; DFT; TD-DFT; PCM; molecular dynamics;

D O I：

10.1016/j.theochem.2006.12.056

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：

Computation of spectroscopic parameters is rapidly evolving from a highly specialized research field into a versatile tool, capable of providing a crucial aid for the interpretation of experimental information. The present paper focuses on the application of computed spectroscopic parameters in organic chemistry, both in terms of assignment of observed transitions, and also in the more demanding task of discrimination among alternative structural hypotheses. The impact of dynamical and environmental effects, and some computational approaches that allow to property take into account their influence on specific spectroscopic parameters, are also discussed based on some recent examples from the authors' experience. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：323 / 335

页数：13

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