Abstract
The structures and stability of pentacoordinate silylenoid PhCH 2(OH)CH 3SiLiF were studied by density functional theory. Two equilibrium structures, the three-membered ring and the p-complex structures, were located. The three-membered ring structure has the lowest energy both in vacuum and in solvents (ether, THF and acetone). The Si–O coordination energy is 13.5 kJ/mol in the three-membered ring structure of pentacoordinate PhCH 2(OH)CH 3SiLiF at the B3LYP/6-311+G(d, p) level. The substitution barrier of the three-membered ring structure with CH 3F is only 1.7 kJ/mol lower than that of PhCH 3CH 3SiLiF at the B3LYP/6-31G(d) level, showing that the pentacoordinate silylenoid PhCH 2(OH)CH 3SiLiF has almost the same stability as the corresponding tetracoordinate silylenoid PhCH 3CH 3SiLiF.
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