IR and Raman characterization of the zincocenes (eta(5)-C5Me5)2Zn2 and (eta(5)-C5Me5)(eta(1)-C5Me5)Zn |
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Authors: | del Rio Diego Resa Irene Rodriguez Amor Sánchez Luis Köppe Ralf Downs Anthony J Tang Christina Y Carmona Ernesto |
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Institution: | Instituto de Investigaciones Químicas-Departamento de Química Inorgánica, Universidad de Sevilla-Consejo Superior de Investigaciones Científicas, Américo Vespucio 49, 41092 Sevilla, Spain. |
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Abstract: | The measured Raman and IR spectra of solid, polycrystalline bis(pentamethylcyclopentadienyl)dizinc, (eta(5)-C5Me5)2Zn2, 1, and bis(pentamethylcyclopentadienyl)monozinc, (eta(5)-C5Me5)(eta(1)-C5Me5)Zn, 8, are reported in some detail. The IR spectra of the vapors of 1 and 8 each trapped in a solid Ar matrix at 12 K confirm the essentially molecular character of the solids. The experimental results have been interpreted with particular reference (i) to the corresponding spectra of (68)Zn-enriched samples of the compounds, and (ii) to the spectra simulated by density functional theory (DFT) calculations at the B3LYP level. The marked differences of structure of 1 and 8 contrast with the relatively close similarity of their vibrational spectra, disparities being revealed only on detailed scrutiny, including the effects of (68)Zn enrichment, and primarily at wavenumbers below 1000 cm(-1). The Zn-Zn stretching motion of 1 features not as a single, well-defined mode identifiable with intense Raman scattering but in several normal modes which respond in varying degrees to (68)Zn substitution. A stretching force constant of 1.42 mdyne A(-1) has been estimated for the Zn-Zn bond of 1. |
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