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dc.contributor.author
Roldán, María L.
dc.contributor.author
Brandán, Silvia A.
dc.contributor.author
Masters, Sarah L.
dc.contributor.author
Wann, Derek A.
dc.contributor.author
Robertson, Heather E.
dc.contributor.author
Rankin, David W. H.
dc.contributor.author
Ben Altabef, Aida
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dc.date.available
2020-04-17T17:51:52Z
dc.date.issued
2007-08
dc.identifier.citation
Roldán, María L.; Brandán, Silvia A.; Masters, Sarah L.; Wann, Derek A.; Robertson, Heather E.; et al.; Molecular Structure and Vibrational Spectra of Iodotrimethylgermane (GeIMe 3 ) by Theory and Experiment; American Chemical Society; Journal of Physical Chemistry A; 111; 30; 8-2007; 7200-7210
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/102933
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Molecular structure
dc.subject
Vibrational spectra
dc.subject.classification
Química Inorgánica y Nuclear
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Molecular Structure and Vibrational Spectra of Iodotrimethylgermane (GeIMe 3 ) by Theory and Experiment
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-04-17T14:42:40Z
dc.journal.volume
111
dc.journal.number
30
dc.journal.pagination
7200-7210
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Washington DC
dc.description.fil
Fil: Roldán, María L.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
dc.description.fil
Fil: Brandán, Silvia A.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
dc.description.fil
Fil: Masters, Sarah L.. University of Edinburgh; Reino Unido
dc.description.fil
Fil: Wann, Derek A.. University of Edinburgh; Reino Unido
dc.description.fil
Fil: Robertson, Heather E.. University of Edinburgh; Reino Unido
dc.description.fil
Fil: Rankin, David W. H.. University of Edinburgh; Reino Unido
dc.description.fil
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
dc.journal.title
Journal of Physical Chemistry A
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1021/jp072111r
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp072111r
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