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- W2358682014 abstract "In this paper, the electronic structures of CpBeH and Cp2Be were studied with the methods of DV-Xα SCC and natural bond orbitals (NBOs), and then the covalences of Be in CpBeX (X = H, Cl, Br, CH3, C ≡CH,…) and Cp2Be were discussed on the basis of the new definition of covalence proposed by one of the authors. Through the analysis of the occupancies and components of NBOs, it is found that the cyclopentadienyl ring in CpBeX and one of the rings in Cp2Be are π-bonded, and the other ring (the slipped ring) in Cp2Be is bonded by the Be(1)-C(7) σbond which has slightly delocalized to C(8), C(9), C(10), C(11). Thus the covalences of Be in all these compounds are 6." @default.
- W2358682014 created "2016-06-24" @default.
- W2358682014 creator A5076079188 @default.
- W2358682014 date "1995-01-01" @default.
- W2358682014 modified "2023-09-22" @default.
- W2358682014 title "Covalences of Be in CpBeX (X≡H, Cl, Br, CH_3, C≡CH, … ) and Cp_2Be" @default.
- W2358682014 hasPublicationYear "1995" @default.
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