Analysis of the rotational structure in bands in the high-resolution infrared spectra of butadiene and butadiene-2,3-d2:: refinement in assignments of fundamentals

被引：27

作者：

Craig, NC

Davis, JL

Hanson, KA

Moore, MC

Weidenbaum, KJ

Lock, M

机构：

[1] Oberlin Coll, Ctr Sci, Dept Chem, Oberlin, OH 44074 USA

[2] Univ Giessen, Inst Phys Chem, D-35392 Giessen, Germany

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2004年 / 695卷

基金：

美国国家科学基金会;

关键词：

high-resolution infrared spectra; Raman spectra; rotational constants; quantum chemical calculations; structural parameters;

D O I：

10.1016/j.molstruc.2003.11.051

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：

Rotational constants for butadiene and butadiene-2,3-d(2) are derived from the analysis of the rotational structure of bands in the high-resolution infrared (IR) spectra. Corresponding moments of inertia computed from three quantum chemical calculations agree acceptably with the experimental values. Evidence is growing that the C=C bond lengthens some and the C-C bond shortens some in support of partial pi-electron delocalization in butadiene. Refinements are made in the assignment of vibrational fundamentals of butadiene and butadiene-2,3-d(2) from new observations of IR and Raman spectra of these species. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：59 / 69

页数：11

共 25 条

[1] VIBRATIONAL-SPECTRA OF TRANS,TRANS-1,4-DIDEUTEROBUTA-1,3-DIENES CIS,CIS-1,4-DIDEUTEROBUTA-1,3-DIENES AND CIS,TRANS-1,4-DIDEUTEROBUTA-1,3-DIENES [J].