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dc.contributor.author
Giribet, Claudia Gloria
dc.contributor.author
Ruiz de Azua, Martín César
dc.date.available
2018-09-27T17:16:55Z
dc.date.issued
2005-12
dc.identifier.citation
Giribet, Claudia Gloria; Ruiz de Azua, Martín César; CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds; American Chemical Society; Journal of Physical Chemistry A; 109; 51; 12-2005; 11980-11988
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/61082
dc.description.abstract
The electronic origin of intermolecular 2hJ(A,D) and 1hJ(A,H) couplings is discussed by means of the CLOPPA-IPPP approach in several model complexes with D-H⋯A hydrogen bonds. It is found that the origin of these couplings is mainly due to the interaction between the acceptor σ lone pair and vacant molecular orbitals localized in the D-H⋯A moiety, regardless of the donor and acceptor nuclei. The problem of the larger absolute value of 2hJ(A,D) compared to 1hJ(A,H) is also addressed. © 2005 American Chemical Society.
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.classification
Astronomía
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-09-27T16:13:02Z
dc.journal.volume
109
dc.journal.number
51
dc.journal.pagination
11980-11988
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Giribet, Claudia Gloria. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.description.fil
Fil: Ruiz de Azua, Martín César. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.journal.title
Journal of Physical Chemistry A
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp053492g
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