title: Hybridization vs. bond stretching isomerism in Ru(II) cyclometalated complexes of 2-phenylpyridine.
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.
authors.affiliation: Facultad de Ciencias, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, Coyoacán, Apdo. Post. 70-646, 04510 México D.F., Mexico.
authors.forename: Bertha
authors.initials: B
authors.lastname: Molina
authors.forename: Larissa
authors.initials: L
authors.lastname: Alexandrova
authors.forename: Ronan
authors.initials: R
authors.lastname: Lelagadec
authors.forename: Luis E
authors.initials: LE
authors.lastname: Sansores
authors.forename: David
authors.initials: D
authors.lastname: Rios-Jara
authors.forename: Francisco
authors.initials: F
authors.lastname: Espinosa-Magaña
authors.forename: Roberto
authors.initials: R
authors.lastname: Salcedo
mesh_terms: D018360:Crystallography, X-Ray; D007536:Isomerism; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry*; D011725:Pyridines / Q000737:chemistry*; D012428:Ruthenium / Q000737:chemistry*; D046590:Spectroscopy, Electron Energy-Loss
chemical_list: D009942:Organometallic Compounds; D011725:Pyridines; C058324:2-phenylpyridine; D012428:Ruthenium