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Structures and isomerizations of carbenoids H 2 CCCLiX (X F, Cl)
Author(s) -
BingZe Wang,
CongHao Deng
Publication year - 1990
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19900080202
Subject(s) - chemistry , frontier , crystallography , stereochemistry , computational chemistry , archaeology , history
Novel structures of H 2 CCCLiX (X F, Cl) were determined using HF/STO‐3G gradient method. Both of the carbenoids have two equilibrium structures, askew and linear forms, at the level of calculation. In the case XF, the former is more stable, but in the case X=Cl, the latter is more stable. The frontier MOs are given and analyzed.