Structure and vibrational spectra of dicyclopentadienylzinc. A DFT studyстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The quantum-chemical DFT calculations of the Cp(2)Zu structure confirm the conclusion made earlier from the vibrational spectra that the sandwich structure (eta(5)-C5H5)(2)Zn (A) is not energetically favorable and more favorable are the close in energy pisigma-structure (eta(5)-C5H5)(eta(1)-C5H5)Zn (B) and sigma-structure (eta(1)-C5H5)(2)Zu (C). The vibrational spectra of structures B and C with the DFT-derived force fields were calculated. A comparison of the calculated spectra of the isolated Cp2Zn molecules with the experimental data gives no way of deciding between the B and C structures. It is most likely that the molecule is nonrigid and experiences a strong influence from the nearest environment in solution or in the crystalline state.