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dc.contributor.author
Tuttolomondo, María Eugenia
dc.contributor.author
Navarro, Amparo
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Peña, Tomás
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Varetti, Eduardo Lelio
dc.contributor.author
Parker, Stewart F.
dc.contributor.author
Ben Altabef, Aída
dc.date.available
2018-08-08T19:43:36Z
dc.date.issued
2009-07
dc.identifier.citation
Tuttolomondo, María Eugenia; Navarro, Amparo; Peña, Tomás; Varetti, Eduardo Lelio; Parker, Stewart F.; et al.; Conformational and vibrational analysis of methyl methanesulfonate, CH3SO2OCH3; American Chemical Society; Journal of Physical Chemistry A; 113; 29; 7-2009; 8401-8408
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/54661
dc.description.abstract
The molecular structure of methyl methanesulfonate, CH3SO 2OCH3, has been optimized by using methods based on density functional theory, coupled cluster, and Moller-Plesset second order perturbation theory (MP2). With regard to CH3SO2OCH 3, two populated conformations with symmetries Cs and C1 are obtained, the former being more stable than the latter. The theoretical data indicate that although both anti and gauche conformers are possible by rotation about the S-O bond, the preferred conformation is anti. The total energy as a function of the CSOC dihedral angle has been calculated using the MP2 method with the 6-31G(d) and cc-pVDZ basis sets and the hybrid functional B3LYP using 6-31G(d), 6-311G(d,p), and 6-311++G(d,p) basis sets. A natural bond orbital analysis showed that the lone pair →σ * hyperconjugative interactions favor the anti conformation. Furthermore, the infrared spectra for the liquid and solid phases, the Raman spectrum for the liquid one, and the inelastic neutron scattering spectrum of the solid phase have been recorded, and the observed bands have been assigned to the vibrational modes. The experimental vibrational data, along with calculated theoretical force constants, were used to define a scaled quantum mechanical force field for the target system that enabled us to fit the measured frequencies with a final root-mean-square deviation of 10 cm-1.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Dft Calculations; Infrared Spectra
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Raman Spectra
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Ins Spectra
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Methyl Methanesulfonate
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Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Conformational and vibrational analysis of methyl methanesulfonate, CH3SO2OCH3
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-08-06T14:12:55Z
dc.identifier.eissn
1520-5215
dc.journal.volume
113
dc.journal.number
29
dc.journal.pagination
8401-8408
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington DC
dc.description.fil
Fil: Tuttolomondo, María Eugenia. 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
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Fil: Navarro, Amparo. Universidad de Jaén; España
dc.description.fil
Fil: Peña, Tomás. Universidad de Jaén; España
dc.description.fil
Fil: Varetti, Eduardo Lelio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina
dc.description.fil
Fil: Parker, Stewart F.. Rutherford Appleton Laboratory; Reino Unido
dc.description.fil
Fil: Ben Altabef, Aída. 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. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
dc.journal.title
Journal of Physical Chemistry A
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/jp902993p
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp902993p
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