Quantum Topological Study on the Structure of Chemical Bonds in Alkylidenecarbene and Lithio-Fluoro-Carbenoid

Abstract

Abstract: The structure and properties of singlet and triplet alkylidenecarbene, H₂C＝C , were studied with topological analysis of electronic charge density at ab initio(3-21G) level.The orientations of electrophilic and nucleophilic reactions can be explained on this basis.As for lithio-fluo-ro-carbenoid, H₂C＝CLiF, four equilibrium geometries were studied.The results show that in carbenoid species, Li and Hatoms did not form a chemical bond, there is no four-membered-ring in the molecule, and electrostatic interaction is dominant in Li-C bond.The mechanism for addition reaction of carbenoid would be predicted.

Key words: Carbene, Chemical bond, Quantum topology

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MENG Ling-peng, CAI Xin-hua, ZHENG Shi-jun . Quantum Topological Study on the Structure of Chemical Bonds in Alkylidenecarbene and Lithio-Fluoro-Carbenoid[J]. Chem. J. Chinese Universities, 1992, 13(6): 801.

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Quantum Topological Study on the Structure of Chemical Bonds in Alkylidenecarbene and Lithio-Fluoro-Carbenoid

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