Quantum Topological Study on Litho-halo-carben and Lithium-Bond Structure

Abinitio （STO-3G） calculations have been carried out on lithio-halo-carben CH₂LiF, CH₂CLiF molecules, LiF+HCCH, LiF+H₂CC lithium-bond system and NH₂CH₂CH₂Li molecule. According to the calculations and topological analysis of electronic density, we can draw a conclusion that the lithio-halo-carben molecules are closer to （RF）^-Li⁺ structures. The exsistence and characteristic properties of lithium-bonds in these systems are discussed. In NH₂CH₂CH₂Li, although the molecule is most stable when N and Li atoms are being in the crowded cis-conformation, the cause is electrostatic interaction of N and Li atoms instead of the formation of intramolecule lithium-bond between N and Li.