Ir and Raman Characterization of the Zincocenes (eta(5)-C5Me5)2Zn2 and (eta(5)-C5Me5)(eta(1)-C5Me5)Zn


del Rio D, Resa I, Rodriguez A, Sánchez L, Köppe R, Downs AJ, Tang CY, Carmona E. IR and Raman characterization of the zincocenes (eta(5)-C5Me5)2Zn2 and (eta(5)-C5Me5)(eta(1)-C5Me5)Zn. J Phys Chem A. 2008 Oct 23;112(42):10516-25. doi: 10.1021/jp805291e. Epub 2008 Sep 27. PMID: 18821745.


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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