Characteristics of novel sandwiched beryllium, magnesium, and calcium dimers: C5H5BeBeC5H5, C5H5MgMgC5H5, and C5H5CaCaC5H5
作者： Yaoming Xie , Henry F. Schaefer , Eluvathingal D. Jemmis
DOI: 10.1016/J.CPLETT.2004.11.106
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摘要: Abstract Resa, Carmona, Gutierrez-Puebla, and Monge recently reported the synthesis characterization of a remarkable sandwiched di-zinc compound, Me5C5ZnZnC5Me5. Although Resa et al. emphasize that this is first Zn(I) compound with Zn–Zn bond, we find CpMMCp sandwich metal dimer bonding motif to be even more fascinating. The present theoretical studies CpBeBeCp, CpMgMgCp, CpCaCaCp demonstrate structural pattern discovered for zinc generally applicable. predicted Be–Be distance 2.06 A, Mg–Mg 2.77 Ca–Ca 3.74 A are indicative substantial Be–Be, Mg–Mg, bonding. NBO analysis shows each atom has one covalent bond (to other atom) predominantly ionic linkage adjacent cyclopentadienyl ring.
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