Conformations, Structures, and Vibrational Spectra of Triethylchloro- and Triethylbromosilane Using Theoretical Methods, Gas Phase Electron Diffraction, and IR and Raman Spectroscopy

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• 作者：Manuel Montejo ; Derek A. Wann ; Francisco Partal Ureñ ; a ; Fernando Má ; rquez ; David W. H. Rankin ; Juan Jes&uacute ; s Ló ; pez Gonzá ; lez
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：April 19, 2007
• 年：2007
• 卷：111
• 期：15
• 页码：2870 - 2878
• 全文大小：140K
• 年卷期：v.111,no.15(April 19, 2007)
• ISSN：1520-5215

文摘

Conformational studies of triethylchlorosilane (TECS) and triethylbromosilane (TEBS) and the elucidationof their gas phase molecular structures have been accomplished by the combined use of theoretical (ab initioand density functional theory) calculations and experimental data from gas phase electron diffractionexperiments. Additionally, analysis of the experimental features observed in the IR and Raman spectra recordedfor both compounds has allowed us to propose a complete description of the vibrational spectra of bothcompounds, including an explanation of certain bands, which can only be correctly assigned when more thanone conformer is considered to be present.