Conformations of dimethoxymethylphenylsilane: A matrix isolation infrared and ab initio study

被引：9
|
作者：
Kavitha, V. [1 ]
Viswanathan, K. S. [1 ]
机构：
[1] Indira Gandhi Ctr Atom Res, Chem Grp, Mat Chem Div, Kalpakkam 603102, Tamil Nadu, India
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2009年 / 920卷 / 1-3期
关键词：
Dimethoxymethylphenylsilane; Matrix isolation; Infrared; Ab initio; Conformations; SILICON SULFUR-COMPOUNDS; ISOSTERIC ISOBUTYL(ISOPROPOXY)SILANETHIOLS; MOLECULAR-STRUCTURE; SPECTRA; DIMETHOXYMETHANE; HYPERCONJUGATION; SUBSTITUENTS; SPECTROSCOPY; STABILITY; CHEMISTRY;
D O I：
10.1016/j.molstruc.2008.11.025
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：
Conformations of dimethoxymethylphenylsilane (DMMPS) were Studied using matrix isolation infrared spectroscopy and ab initio computations. DMMPS was trapped in both argon and nitrogen matrixes, using an effusive nozzle source and a supersonic jet source. In order to corroborate our experimental observations, the structure, energy and vibrational frequencies of the conformers of DMMPS were computed at HF and B3LYP levels of theory. using a 6-31++G** basis set. The vibrational spectra, obtained in the matrix isolation experiments. were found to be assignable to the lowest energy conformer, with a G(+/-)G(T) structure. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：355 / 362
页数：8
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