IMPROVED FORCE-FIELD OF (E)-1,3,5-HEXATRIENE BASED ON DEUTERIATED DERIVATIVES

被引：19

作者：

LANGKILDE, FW

WILBRANDT, R

BROUWER, AM

机构：

[1] RISO NATL LAB, DEPT CHEM, DK-4000 ROSKILDE, DENMARK

[2] UNIV AMSTERDAM, ORGAN CHEM LAB, 1018 WS AMSTERDAM, NETHERLANDS

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 12期

关键词：

D O I：

10.1021/j100375a013

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：

Raman and infrared spectra of ground-state (E)-1,3,5-hexatriene-3,4-d2 (d34EHT), (E)-1,3,5-hexatriene-3-d (d3EHT), (E)-1,3,5-hexatriene-1,1-d2 (d11EHT), and (E)-1,3,5-hexatriene-2,5-d2 (d25EHT) are reported. Together with previously published spectra of (E)-1,3,5-hexatriene (EHT), these spectra are used to refine a scaled ab initio force field from the literature, calculated at the HF/6-31G level, and the spectra of EHT, d34EHT, d3EHT, d11EHT, and d25EHT are interpreted by use of the resulting refined force field. The changes in the force field are discussed, as are the changes in normal modes upon deuteriation. © 1990 American Chemical Society.

引用

页码：4809 / 4819

页数：11

共 28 条

[1]

[Anonymous], 1955, MOL VIBRATIONS

[2] VIBRATIONAL-SPECTRA OF DICHLOROMALONONITRILE, DIBROMOMALONONITRILE AND MONOBROMOMALONONITRILE - FORCE-CONSTANT CALCULATIONS INCLUDING DIFLUOROMALONONITRILE [J].