Research Article

Study of the vibrational spectra of (CH3)3GeCl from experimental and DFT calculations

  1. María Lorena Roldán1,
  2. Silvia Antonia Brandán1,
  3. Amparo Navarro2,
  4. Aída Ben Altabef1,†,*

Article first published online: 27 APR 2009

DOI: 10.1002/jrs.2304

Issue

Journal of Raman Spectroscopy

Journal of Raman Spectroscopy

Volume 40, Issue 11, pages 1591–1598, November 2009

Additional Information

How to Cite

Roldán, M. L., Brandán, S. A., Navarro, A. and Ben Altabef, A. (2009), Study of the vibrational spectra of (CH3)3GeCl from experimental and DFT calculations. J. Raman Spectrosc., 40: 1591–1598. doi: 10.1002/jrs.2304

Author Information

  1. 1

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

  2. 2

    Departamento de Química Física y Analítica, Facultad de Ciencias Experimentales. Universidad de Jaén. 23071 Jaén, Spain

  1. †

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

*INQUINOA, CONICET. 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: 11 NOV 2009
  2. Article first published online: 27 APR 2009
  3. Manuscript Accepted: 15 MAR 2009
  4. Manuscript Received: 4 DEC 2008

Funded by

  • CONICET (Consejo Nacional de Investigaciones Científicas y Técnicas, R. Argentina)

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Keywords:

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

Abstract

New infrared (for gas and liquid phase) and Raman (for liquid) spectra were measured for the chlorotrimethylgermane to obtain a complete assignment of its fundamental modes. The measurement of the low-temperature infrared spectrum together with the application of Fourier self-deconvolution to the Raman spectra resolves the C[BOND]H vibrational modes into their components. The Rauhut and Pulay scaled quantum mechanical (SQM) force field methodology and the wavenumber-linear scaling (WLS) method were used to predict the vibrational spectra as a guide to the assignment of the fundamental bands. A quantum mechanical analysis was carried out to obtain the harmonic force field. Copyright © 2009 John Wiley & Sons, Ltd.

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