INVESTIGADORES
BEN ALTABEF Aida
artículos
Título:
Molecular structure and vibrational spectra of iodo trimethylgermane (GeIMe3) by theory and experiment
Autor/es:
M. L. ROLDÁN; S. A. BRANDÁN; S. L. MASTERS (NÉE HINCHLEY); D. A. WANN; H. E. ROBERTSON; D. W. H. RANKIN; A. BEN ALTABEF.
Revista:
JOURNAL OF PHYSICAL CHEMISTRY
Editorial:
AMER CHEMICAL SOC
Referencias:
Año: 2007 vol. 111 p. 7200 - 7210
ISSN:
0022-3654
Resumen:
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 Raman
spectrum to obtain comprehensive vibrational data for the fundamental modes. The stretching, rocking, and
deformation bands of the methyl groups have been resolved into their components with the aid of lowtemperature
infrared spectroscopy using Fourier self-deconvolution and curve-fitting methods. The optimized
geometries and vibrational harmonic frequencies were calculated by density functional theory methods
employing Pople-type basis sets, as well as those with descriptions for an effective core potential describing
both germanium and iodine atoms. A scaled quantum mechanical analysis was carried out to yield the best
set of harmonic force constants and obtain a transferable set of scale factors that can be applied to the (CH3)3-
GeX (X ) H, Cl, Br, I) series.
GeX (X ) H, Cl, Br, I) series.
GeX (X ) H, Cl, Br, I) series.
GeX (X ) H, Cl, Br, I) series.
GeX (X ) H, Cl, Br, I) series.
GeX (X ) H, Cl, Br, I) series.
GeX (X ) H, Cl, Br, I) series.
3)3-
GeX (X ) H, Cl, Br, I) series.) H, Cl, Br, I) series.