Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine

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dc.contributor.authorSuardíaz Delrío, Reynier
dc.contributor.authorPérez, Carlos
dc.contributor.authorGarcía de la Vega, José
dc.contributor.authorSan Fabián, Jesús
dc.contributor.authorContreras, Rubén
dc.date.accessioned2024-01-10T15:46:37Z
dc.date.available2024-01-10T15:46:37Z
dc.date.issued2007
dc.description.abstractKarplus coefficients for χ1-related vicinal coupling constants in Valine dipeptide model, obtained from DFT calculations are reported. The computed coefficients agree with available experimental data, excepting C1 coefficient that is obtained with negative sign. This apparently anomalous coefficient sign is analyzed within NBO methodology. From this analysis a relationship between the hyperconjugation of the bonding orbitals σ(C–C) and σ(C–H) of the coupling pathway with the vicinal coupling constants is obtained.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Ciencia y Universidades (España)
dc.description.statuspub
dc.identifier.citationSuardíaz, Reynier, et al. «Theoretical Karplus Relationships for Vicinal Coupling Constants around Χ1 in Valine». Chemical Physics Letters, vol. 442, n.o 1-3, julio de 2007, pp. 119-23. https://doi.org/10.1016/j.cplett.2007.05.049.
dc.identifier.doi10.1016/j.cplett.2007.05.049
dc.identifier.issn0009-2614
dc.identifier.officialurlhttps://doi.org/10.1016/j.cplett.2007.05.049
dc.identifier.urihttps://hdl.handle.net/20.500.14352/92306
dc.issue.number1-3
dc.journal.titleChemical Physics Letters
dc.language.isoeng
dc.page.final123
dc.page.initial119
dc.publisherElsevier
dc.relation.projectIDCTQ2004-6615
dc.relation.projectIDCTQ2005-4469
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.accessRightsrestricted access
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.cdu544
dc.subject.ucmQuímica
dc.subject.unesco23 Química
dc.titleTheoretical Karplus relationships for vicinal coupling constants around χ1 in Valine
dc.typejournal article
dc.type.hasVersionVoR
dc.volume.number442
dspace.entity.typePublication
relation.isAuthorOfPublication8b0c8e63-584d-4205-a5aa-81107b9bd474
relation.isAuthorOfPublication.latestForDiscovery8b0c8e63-584d-4205-a5aa-81107b9bd474

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