Chemical Research in Chinese Universities ›› 1997, Vol. 13 ›› Issue (3): 256-261.
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Li-LI Ji-hai, FENG Sheng-yu,Liu-Wei
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Supported by the Jilin Provincial Applying Basic Research.
Abstract: The chlorocarbenoid, CHCl2Li, was studied by means of ab initio molecular orbital theory. Three equilibrium structures and two isomerization transition states were located. The calculations showed that the three-membered ring structure is the most stable. The "classical tetrahedral" structure is not the local minimum on the potential energy surface.
Key words: Chlorocarbenoid, isomeric structure, Ab initio molecular orbital calcu- lation
Li-LI Ji-hai, FENG Sheng-yu,Liu-Wei . Theoretical Studies on the Structures and Reactions of Halocarbenoids(Ⅰ)Structures and Stability of Chlorocarbenoid CHCl2[J]. Chemical Research in Chinese Universities, 1997, 13(3): 256-261.
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