Molecular Structure and Vibrational Spectra of Iodotrimethylgermane (GeIMe3) by Theory and Experiment
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- 作者：Marí ; a L. Roldá ; n ; Silvia A. Brandá ; n ; Sarah L. Masters ; Derek A. Wann ; Heather E. Robertson ; David W. H. Rankin ; Aí ; da Ben Altabef
- 刊名：Journal of Physical Chemistry A
- 出版年：2007
- 出版时间：August 2, 2007
- 年：2007
- 卷：111
- 期：30
- 页码：7200 - 7210
- 全文大小：161K
- 年卷期：v.111,no.30(August 2, 2007)
- ISSN：1520-5215
文摘
The geometry of iodotrimethylgermane has been determined by experimental and computational methods.Fourier transform infrared spectra have been recorded over a range of temperatures along with the Ramanspectrum to obtain comprehensive vibrational data for the fundamental modes. The stretching, rocking, anddeformation bands of the methyl groups have been resolved into their components with the aid of low-temperature infrared spectroscopy using Fourier self-deconvolution and curve-fitting methods. The optimizedgeometries and vibrational harmonic frequencies were calculated by density functional theory methodsemploying Pople-type basis sets, as well as those with descriptions for an effective core potential describingboth germanium and iodine atoms. A scaled quantum mechanical analysis was carried out to yield the bestset of harmonic force constants and obtain a transferable set of scale factors that can be applied to the (CH3)3GeX (X = H, Cl, Br, I) series.