Abstract
The quantum-chemical DFT calculations of the Cp2Zn structure confirm the conclusion made earlier from the vibrational spectra that the sandwich structure (η5-C5H5)2Zn (A) is not energetically favorable and more favorable are the close in energy πσ-structure (η5-C5H5)(η1-C5H5)Zn (B) and σ-structure (η1-C5H5)2Zn (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.
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Lokshin, B.V., Garkusha, O.G., Borisov, Y.A. et al. Structure and vibrational spectra of dicyclopentadienylzinc. A DFT study. Russian Chemical Bulletin 52, 831–836 (2003). https://doi.org/10.1023/A:1024479721442
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DOI: https://doi.org/10.1023/A:1024479721442