INQUINOA 21218
INSTITUTO DE QUIMICA DEL NOROESTE
Unidad Ejecutora - UE
artículos
Título:
Experimental study of the vibrational spectra of (CH3)3GeBr supported on DFT calculations
Autor/es:
M. L. ROLDÁN; S. A. BRANDÁN; A. BEN ALTABEF
Revista:
JOURNAL OF RAMAN SPECTROSCOPY
Editorial:
JOHN WILEY & SONS LTD
Referencias:
Año: 2009 vol. 40 p. 289 - 296
ISSN:
0377-0486
Resumen:
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 wavenumberswere scaled by Pulays scaled quantummechanical (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 c 2008c 2008
