Infrared, Raman and VCD spectra of (S)-(+)-carvone-comparison of experimental and ab initio theoretical results

被引：18

作者：

Hoffmann, GG ^{[1
]}

机构：

[1] Hoffmann Datentech HHD, D-46006 Oberhausen, Germany

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2003年 / 661卷

关键词：

ab initio; density functional theory; vibrational circular dichroism; Raman; IR;

D O I：

10.1016/j.molstruc.2003.08.035

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 infrared, Raman and vibrational circular dichroism spectra of the rotational isomers of (S)-(+)-carvone have been calculated and compared to the experimental spectra. From the comparison, the conformeric composition of carvone could be deduced. It corresponded to the composition calculated from the energy differences of the two conformers with lowest energy for room temperature. A complete assignment of the vibrational bands to normal modes has been proposed. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：525 / 539

页数：15

共 11 条

[1] Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory [J].