Mostrar el registro sencillo del ítem
dc.contributor.author
Sebastianelli, Paolo
dc.contributor.author
Cometto, Pablo Marcelo
dc.contributor.author
Pereyra, Rodolfo Guillermo
dc.date.available
2019-08-12T19:11:05Z
dc.date.issued
2018-03
dc.identifier.citation
Sebastianelli, Paolo; Cometto, Pablo Marcelo; Pereyra, Rodolfo Guillermo; Systematic Characterization of Gas Phase Binary Pre-Nucleation Complexes Containing H2SO4 + X, [ X = NH3, (CH3)NH2, (CH3)2NH, (CH3)3N, H2O, (CH3)OH, (CH3)2O, HF, CH3F, PH3, (CH3)PH2, (CH3)2PH, (CH3)3P, H2S, (CH3)SH, (CH3)2S, HCl, (CH3)Cl)]. A Computational Study; American Chemical Society; Journal of Physical Chemistry A; 122; 8; 3-2018; 2116-2128
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/81493
dc.description.abstract
A systematic characterization of gas phase binary prenucleation complexes between H2SO4 (SA) and other molecules present in the atmosphere (NH3, (CH3)NH2, (CH3)2NH, (CH3)3N, H2O, (CH3)OH, (CH3)2O, HF, CH3 F, PH3, (CH3)PH2, (CH3)2PH, (CH3)3P, H2S, (CH3)SH, (CH3)2S, HCl, (CH3)Cl) has been carried out using the ωB97X-D/6-311++(2d,2p) method at the DFT level of theory. A relationship between the energy gap of the SA's LUMO and the partner molecule's HOMO, and the increasing number of methyl groups -CH3 in the SA's partner molecule is provided. The binding energies of the bimolecular complexes are found to be related to the electron density in the hydrogen bond critical point, the HOMO-LUMO energy gap, the nature of the hydrogen acceptor atom, and the frequencies shift of acid OH bonds. The results show how the frontier orbital compatibility determines the binding energy and that the properties of SA's OH bond which remains free of interactions are affected by the bimolecular adduct formation.
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
Pre-Nucleation
dc.subject
Sulfuric Acid
dc.subject
Density Functional Theory
dc.subject.classification
Meteorología y Ciencias Atmosféricas
dc.subject.classification
Ciencias de la Tierra y relacionadas con el Medio Ambiente
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Systematic Characterization of Gas Phase Binary Pre-Nucleation Complexes Containing H2SO4 + X, [ X = NH3, (CH3)NH2, (CH3)2NH, (CH3)3N, H2O, (CH3)OH, (CH3)2O, HF, CH3F, PH3, (CH3)PH2, (CH3)2PH, (CH3)3P, H2S, (CH3)SH, (CH3)2S, HCl, (CH3)Cl)]. A Computational Study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-08-09T15:04:34Z
dc.journal.volume
122
dc.journal.number
8
dc.journal.pagination
2116-2128
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Sebastianelli, Paolo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales; Argentina
dc.description.fil
Fil: Cometto, Pablo Marcelo. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; Argentina
dc.description.fil
Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
dc.journal.title
Journal of Physical Chemistry A
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpca.7b10205
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1021/acs.jpca.7b10205
Archivos asociados