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Theoretical studies on the structures and isomerization of methylene lithium‐chlorosilylenoid H 2 CSiLiCl
Author(s) -
Feng Shengyu,
Feng Dacheng,
Li Meijiang,
Zhou Yufang
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10149
Subject(s) - isomerization , methylene , chemistry , ring (chemistry) , lithium (medication) , ab initio , computational chemistry , crystallography , transition state , quantum , quantum chemical , stereochemistry , physics , molecule , medicinal chemistry , organic chemistry , quantum mechanics , medicine , endocrinology , catalysis
The methylene lithium‐chlorosilylenoid H 2 CSiLiCl was studied with ab initio calculations at the G2(MP2) level. Its four equilibrium structures, p‐complex, three‐membered ring, σ complex and silene, and three isomerization transition states were located. The calculations show that the nonplanar p‐complex structure is the lowest in energy among four equilibrium structures of H 2 CSiLiCl and should be experimentally detectable. The silene and σ complex structures with high energies are unstable and easy to isomerize to the most stable p‐complex structure via three‐membered ring one. Also, the geometric characteristics and bonding properties of various structures were analyzed and discussed. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002