Vibrational frequencies and structure of cyclopropenone from ab initio calculations

被引：20

作者：

Yang, J ^{[1
]}

McCann, K ^{[1
]}

Laane, J ^{[1
]}

机构：

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

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2004年 / 695卷

基金：

美国国家科学基金会;

关键词：

cyclopropenone; vibrational spectra; ab initio calculations; vibrational coupling;

D O I：

10.1016/j.molstruc.2003.12.046

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：

Several calculations with different basis sets have been carried out to better understand the unusual vibrational frequencies of cyclopropenone. It is shown that the bands at 1840, 1483, and 1026 cm(-1) are predominantly the C=O, C=C, and symmetric C-C stretches. However, for the first and last of these there is strong interaction between the C=O and C-C stretches. The results differ quantitatively from a previous normal coordinate calculation and interpretation. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：339 / 343

页数：5

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