Abstract
The structures and stability of pentacoordinate germylenoid PhCH2(OH)CH3GeLiF were first theoretically studied by density functional theory. Two equilibrium structures, the three-membered ring (1a) and the p-complex (1b) structures, were located. Their energy are in the order of 1b > 1a. The Ge-O coordination energies at the B3LYP/6-311+G(d, p) level are 13.6 and 0.2 kJ/mol in 1a and 1b, respectively. The insertion reactions with CH3F indicate that germylenoid PhCH2(OH)CH3GeLiF is more stable than germylene PhCH2(OH)CH3Ge. The insertion barrier of 1a with CH3F is only 3.1 kJ/mol higher than that of PhCH3CH3GeLiF, indicating that the oxygen coordination PhCH2(OH)CH3GeLiF has the same stability as PhCH3CH3GeLiF.
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