Research Article

Experimental study of the vibrational spectra of (CH3)3GeBr supported by DFT calculations

  1. M. L. Roldán,
  2. S. A. Brandán,
  3. A. Ben Altabef†,*

Article first published online: 19 SEP 2008

DOI: 10.1002/jrs.2124

Issue

Journal of Raman Spectroscopy

Journal of Raman Spectroscopy

Volume 40, Issue 3, pages 289–296, March 2009

Additional Information

How to Cite

Roldán, M. L., Brandán, S. A. and Ben Altabef, A. (2009), Experimental study of the vibrational spectra of (CH3)3GeBr supported by DFT calculations. J. Raman Spectrosc., 40: 289–296. doi: 10.1002/jrs.2124

Author Information

  1. Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN Tucumán, R. Argentina

  1. †

    Member of the Carrera del Investigador Científico, CONICET (R. Argentina).

*Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN Tucumán, R. Argentina.

Publication History

  1. Issue published online: 6 MAR 2009
  2. Article first published online: 19 SEP 2008
  3. Manuscript Accepted: 14 AUG 2008
  4. Manuscript Received: 26 JUN 2008

Funded by

  • Consejo Nacional de Investigaciones Cientficas y Técnicas, R. Argentina, PIP CONICET 6457

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Keywords:

  • bromotrimethylgermane;
  • vibrational spectra;
  • force field;
  • Fourier-self deconvolution

Abstract

The infrared and Raman spectra of bromotrimethylgermane (BTMG) were recorded afresh to complete the assignment of its vibrational spectra. The vibrational spectrum of BTMG has been predicted from hybrid density functional theory calculations (B3LYP) with several basis sets. The resulting harmonic wavenumbers were scaled by Pulay's scaled quantum mechanical (SQM) and the wavenumber-linear scaling (WLS) methods to obtain accurate force fields which could aid in the vibrational assignment. Low-temperature infrared techniques together with Fourier self-deconvolution (FSD) on the Raman spectrum were used to improve the resolution of the spectra for the modes that could not be observed before. An SQM analysis was carried out to obtain the valence force constants and a set of scale factors that best reproduced the experimental data. Copyright © 2008 John Wiley & Sons, Ltd.

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