Vibrational spectra, theoretical calculations, and structure of 4-silaspiro(3,3)heptane

被引：4

作者：

Ocola, Esther J. ^{[1
]}

Medders, Cross ^{[1
]}

Cooke, Joel M. ^{[1
]}

Laane, Jaan ^{[1
]}

机构：

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

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 130卷

基金：

美国国家科学基金会;

关键词：

4-Silaspiro(3,3)heptane; Infrared spectra; Raman spectra; Molecular structure; Theoretical calculations; POTENTIAL-ENERGY FUNCTION;

D O I：

10.1016/j.saa.2014.03.131

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Theoretical computations have been carried out for 4-silaspiro(3,3)heptane (SSH) in order to calculate its structure and vibrational spectra. SSH was found to have two puckered four-membered rings with dihedral angles of 34.2 degrees and a tilt angle of 9.4 degrees between the two rings. The puckering and tilting reduce the D-2d symmetry to C-2. Nonetheless, the vibrational assignments can be done quite well on the basis of D-2d symmetry. This is confirmed by the fact that all but the lowest E vibrations show insignificant splitting into A and B modes of C-2 symmetry. However, the observed splittings of the lowest frequency modes do confirm the lower conformational symmetry. The calculated infrared and Raman spectra were compared to the experimental spectra collected for the vapor, liquid, and solid states, and the agreement is excellent. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：397 / 401

页数：5

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