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dc.contributor.author
Esteban, Angel L.
dc.contributor.author
Díez, Ernesto
dc.contributor.author
Galache, Maria P.
dc.contributor.author
San Fabián, Jesus
dc.contributor.author
Casanueva, Jorge
dc.contributor.author
Contreras, Ruben Horacio
dc.date.available
2018-09-11T15:48:33Z
dc.date.issued
2010-03
dc.identifier.citation
Esteban, Angel L.; Díez, Ernesto; Galache, Maria P.; San Fabián, Jesus; Casanueva, Jorge; et al.; Vibrational contributions to vicinal proton-proton coupling constants3JHH; Taylor & Francis Ltd; Molecular Physics; 108; 5; 3-2010; 583-595
dc.identifier.issn
0026-8976
dc.identifier.uri
http://hdl.handle.net/11336/59063
dc.description.abstract
Vibrational contributions to the 3JHH couplings of six mono- and five 1,1-di-substituted ethanes, three mono-substituted cyclohexanes, three norbornane-type molecules, and 11 three-membered rings have been calculated at the DFT/B3LYP level for the Fermi contact term using a moderate sized basis set. When, for a data set of 70 couplings, the sums of the values for the equilibrium configurations Je and the respective vibrational contributions J300vib at 300K are multiplied by a factor of 0.8485, the corresponding predicted couplings Jpre are in good agreement with the experimental couplings Jexp with a standard deviation σ of 0.18 Hz. The same σ results when J pre values are obtained by multiplying the Je values by 0.9016. However, the vibrational contributions must be taken into account, together with the Je values, in order to achieve a procedure for a reliable and accurate prediction of 3JHH couplings since, globally, J300vib contributions amount to about 7% of the Je values and the correlation coefficient between J 300vib and Je is only 0.68 with a σ deviation of 0.20. The first and diagonal second derivatives of J with respect to each normal coordinate Qk, required to estimate the vibrational contributions, have been obtained from six Jk values computed for molecular geometries positively (+δQk) and negatively (-δQk) displaced from the equilibrium geometry along the normal coordinate Qk and using for δ the values 0.01, 0.05 and 0.10. The computational precision of the results obtained when using one, two and three δ values is analysed. © 2010 Taylor & Francis.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Taylor & Francis Ltd
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Dft/B3lyp
dc.subject
Numerical Precision
dc.subject
Vibrational Contributions
dc.subject
Vicinal Coupling Constants
dc.subject.classification
Astronomía
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Vibrational contributions to vicinal proton-proton coupling constants3JHH
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-09-10T16:32:03Z
dc.journal.volume
108
dc.journal.number
5
dc.journal.pagination
583-595
dc.journal.pais
Reino Unido
dc.journal.ciudad
Londres
dc.description.fil
Fil: Esteban, Angel L.. Universidad de Alicante; España
dc.description.fil
Fil: Díez, Ernesto. Universidad de Alicante; España
dc.description.fil
Fil: Galache, Maria P.. Universidad de Alicante; España
dc.description.fil
Fil: San Fabián, Jesus. Universidad Autónoma de Madrid; España
dc.description.fil
Fil: Casanueva, Jorge. Universidad Autónoma de Madrid; España
dc.description.fil
Fil: Contreras, Ruben Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. 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
Molecular Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1080/00268971003630687


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