Molecular Structure and Vibrational Spectra of Iodotrimethylgermane (GeIMe 3 ) by Theory and Experiment

• Autores: Roldán, María L.; Brandán, Silvia A.; Masters, Sarah L.; Wann, Derek A.; Robertson, Heather E.; Rankin, David W. H.; Ben Altabef, Aida
• Año de publicación: 2007
• Idioma: inglés
• Tipo de recurso: artículo
• Materia: Molecular structure; Vibrational spectra
• Institución: Consejo Nacional de Investigaciones Científicas y Técnicas

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.
Fil: Roldán, María L.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Brandán, Silvia A.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Masters, Sarah L.. University of Edinburgh; Reino Unido
Fil: Wann, Derek A.. University of Edinburgh; Reino Unido
Fil: Robertson, Heather E.. University of Edinburgh; Reino Unido
Fil: Rankin, David W. H.. University of Edinburgh; Reino Unido
Fil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina