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Hybridization vs. bond stretching isomerism in Ru(II) cyclometalated complexes of 2-phenylpyridine

dc.contributor.authorMolina, Bertha
dc.contributor.authorAlexandrova, Larissa
dc.contributor.authorLeLagadec, Ronan
dc.contributor.authorSansores Cuevas, Luis Enrique
dc.contributor.authorRíos Jara, David
dc.contributor.authorEspinosa Magaña, Francisco
dc.contributor.authorSalcedo, Roberto
dc.identifier.citationMolina, B., Alexandrova, L., LeLagadec, R., Sansores, L. E., Rios-Jara, D., Espinosa-Magaña, F., & Salcedo, R. (2011). Hybridization vs. Bond Stretching Isomerism in Ru(II) Cyclometalated Complexes of 2-Phenylpyridine. Molecules, 17(12), 34–47. MDPI AG. Retrieved from
dc.description.abstract"The phenomenon of formation of two isomers, yellow and orange, of the cyclometalated Ru(II) complex, [Ru(o-C6H4-py)(MeCN)4]+, was investigated by EELS spectroscopy and theoretical calculations. Both forms show very similar structures and spectroscopic properties, but slight differences in X-ray data and absorption between them were noted. No double minimum on the potential energy surface was found and thus these two forms cannot be considered as bond stretching isomers. However, the DFT study revealed the change in the hybridization of the carbon in trans-position of one of acetonitrile ligands. This effect can be responsible for the difference in colour. The results of the theoretical modelling coincide well with the experimental EELS data."
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional
dc.subjectHybridization isomerism;
dc.subjectBond stretch isomerism
dc.subjectRu organometallic complexes
dc.subjectTrans effect
dc.subjectEELS spectroscopy
dc.subjectTime dependent DFT calculations
dc.subject.classificationQUÍMICA ORGÁNICA
dc.titleHybridization vs. bond stretching isomerism in Ru(II) cyclometalated complexes of 2-phenylpyridine
dc.rights.accessAcceso Abierto

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Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivatives 4.0 Internacional