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Molecules 2012, 17(1), 34-47; doi:10.3390/molecules17010034
Article

Hybridization vs. Bond Stretching Isomerism in Ru(II) Cyclometalated Complexes of 2-Phenylpyridine

1, 2, 3, 2, 4, 5 and 2,*
1 Facultad de Ciencias, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, Coyoacán, Apdo. Post. 70-646, 04510 México D.F., Mexico 2 Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, Coyoacán 04510 México D.F., Mexico 3 Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, Coyoacán 04510 México D.F., Mexico 4 Instituto Potosino de Investigación Científica y Tecnológica A.C., Camino a la presa de San José 2055, San Luis Potosí, SLP 78216, Mexico 5 Centro de Investigaciones en Materiales Avanzados, SC, Miguel Angel de Cervantes 120, Chihuahua, Chi. 31109, Mexico
* Author to whom correspondence should be addressed.
Received: 11 October 2011 / Revised: 10 December 2011 / Accepted: 13 December 2011 / Published: 22 December 2011
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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.
Keywords: hybridization isomerism; bond stretch isomerism; Ru organometallic complexes; trans effect; EELS spectroscopy; time dependent DFT calculations hybridization isomerism; bond stretch isomerism; Ru organometallic complexes; trans effect; EELS spectroscopy; time dependent DFT calculations
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Molina, B.; Alexandrova, L.; LeLagadec, R.; Sansores, L.E.; Rios-Jara, D.; Espinosa-Magaña, F.; Salcedo, R. Hybridization vs. Bond Stretching Isomerism in Ru(II) Cyclometalated Complexes of 2-Phenylpyridine. Molecules 2012, 17, 34-47.

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