Vibrational spectra and DFT calculations of tetralin and 1,4-benzodioxan

被引：28

作者：

Autrey, D ^{[1
]}

Yang, J ^{[1
]}

Laane, J ^{[1
]}

机构：

[1] Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2003年 / 661卷

基金：

美国国家科学基金会;

关键词：

Raman spectra; density functional theory calculations; infrared;

D O I：

10.1016/j.molstruc.2003.07.015

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 and Raman spectra of vapor-phase and liquid-phase tetralin (TET) and 1,4-benzodioxan (14BZD) have been recorded and assigned. Calculations for the structures were carried out using the MP2/cc-pvtz (triple zeta) basis set, and the twisting angles were calculated to be 31.4degrees for TET and 30.1degrees for 14BZD. The barriers to planarity were calculated to be 4809 and 4093 cm(-1), respectively. Density functional theory calculations for both planar (C-2nu) and twisted (C-2) structures were carried out to predict the vibrational frequencies. After scaling, the agreement with the experimental values was excellent for C-2 symmetry. Almost all frequencies below 1350 cm(-1) were calculated to be within 10 cm(-1) of the experimental values. Frequencies calculated for the C-2, structures preclude the possibility of many vibrational interactions and hence agree more poorly. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：23 / 32

页数：10

共 15 条

[1] Spectroscopic determination of the two-dimensional vibrational potential energy surfaces for the ring-puckering and ring-flapping modes of indan in its S0 and S1(π,π*) electronic states [J].