| Abstract: | The methylene lithium‐chlorosilylenoid H2C?SiLiCl 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 H2C?SiLiCl 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 |
