Conformations of Trimethoxymethylsilane:  Matrix Isolation Infrared and Ab Initio Studies

Conformations of trimethoxymethylsilane were studied using matrix isolation infrared spectroscopy and ab initio computations. Trimethoxymethylsilane was trapped in both argon and nitrogen matrixes using heated nozzle effusive sources and a supersonic jet source, in an effort to alter the conformatio...

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Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2005-10, Vol.109 (41), p.9259-9264
Main Authors: Kavitha, V, Sundararajan, K, Viswanathan, K. S
Format: Article
Language:English
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Summary:Conformations of trimethoxymethylsilane were studied using matrix isolation infrared spectroscopy and ab initio computations. Trimethoxymethylsilane was trapped in both argon and nitrogen matrixes using heated nozzle effusive sources and a supersonic jet source, in an effort to alter the conformational population in the matrix. Ab initio calculations were carried out at the HF and B3LYP level using 6-31++G** basis set to support our experimental observations. The frequencies computed at the B3LYP level was found to fit well with our experimental data. A conformer with a C1(g±g±t) structure was predicted by our computations to be the ground state conformer.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp0520594