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dc.creatorGonzález Montiel, Simplicio
dc.creatorMartínez Otero, Diego
dc.creatorAndrade López, Noemí
dc.creatorAlvarado Rodríguez, José G.
dc.creatorCarmona Pichardo, Manuel
dc.creatorCruz Borbolla, Julián
dc.creatorPandiyan, Thangarasu
dc.creatorPineda Cedeño, Leslie William
dc.date.accessioned2019-03-06T15:48:50Z
dc.date.available2019-03-06T15:48:50Z
dc.date.issued2015-02
dc.identifier.citationhttps://www.sciencedirect.com/science/article/pii/S0277538714007141?via%3Dihubes_ES
dc.identifier.issn0277-5387
dc.identifier.urihttp://hdl.handle.net/10669/76670
dc.description.abstractThe molecular structures of several related cis-[j2-SS-(L)MHal2] compounds 1, 1DMSO, 2, 2H2O, 3DMSO, 4 and 5 where L = HOCH2Ph-S-CH2-CH2-S-PhCH2OH, M = Pd or Pt, and Hal = Cl or Br or I, were analyzed by single crystal X-ray diffraction analyses. In all complexes, the presence of intramolecular C–HM (M = Pd or Pt) interactions with distance values of 2.687–2.914 Å was established. In solid state both syn- or anti-conformers exist; this suggests that one or two ortho-hydrogen atoms on the phenyl rings are close to the metal. Furthermore, the existence of these weak interactions induce a significant effect on the geometry adopted by the metal center. The crystal structures show a wide variety of intermolecular noncovalent bonding such as hydrogen bonds, MM contacts, p-p, C–Hp and Halp interactions. For all the complexes, the structural analysis performed by Density Functional Theory (DFT) is in good agreement with parametric data obtained from X-ray measurements. Topological analyses of the electron density function [q(r)], which have been performed according to Bader’s Atoms in Molecules theory, reveal bond critical points relating the metal atom with aromatic ortho-hydrogen atoms. Laplacian r2 q(r) and density q(r) values indicate formation of the weak anagostic C–HM interactionses_ES
dc.description.sponsorshipConsejo Nacional de Ciencia y Tecnología/[CB-2011-01-167873]/CONACYT/Méxicoes_ES
dc.description.sponsorshipConsejo Nacional de Ciencia y Tecnología/[RE-2009-01-117114]/CONACYT/Méxicoes_ES
dc.language.isoen_USes_ES
dc.relation.ispartof
dc.sourcePolyhedron, vol. 87, pp. 181-193es_ES
dc.subjectPalladium and platinum complexeses_ES
dc.subjectC–HM interactionses_ES
dc.subjectX-ray structureses_ES
dc.subjectTheoretical calculationses_ES
dc.subjectSyn- and anti-conformerses_ES
dc.subject546.6 Grupos 8,1B ,2B ,3A ,4Aes_ES
dc.titleExperimental and theoretical studies of C–H⋯M interactions in palladium and platinum complexes derived from 1,2-bis-(2-hydroxymethylphenylthio)ethanees_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.date.updated2018-12-13T20:21:37Z
dc.identifier.doi10.1016/j.poly.2014.11.007
dc.description.procedenceUCR::Vicerrectoría de Investigación::Unidades de Investigación::Ciencias Básicas::Centro de Investigación en Electroquímica y Energía Química (CELEQ)es_ES
dc.description.procedenceUCR::Vicerrectoría de Docencia::Ciencias Básicas::Facultad de Ciencias::Escuela de Químicaes_ES


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