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A theoretical investigation of donor-acceptor bonding between amines and silylenes
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1994
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The dative Si-N bond dissociation enthalpy DO in SiHp-NH3 has been estimated as 97 f 10 kJ mol-' at the G2 level of theory.DO values for substituted analogs and cyclic complexes closed by intramolecular Si-N bonds have been obtained by means of isodesmic reactions, and strains in four-, five-, and six-membered rings are shown to be small.DO in SiHp-(NH& is estimated to be 7 f 20 k J mol-'.Kinetic implications of DO are discussed.Vibrational frequencies and UV/visible spectra of various silylenes and silaylides are predicted, to obtain changes in the So -SI energy relative to SiH2.Ylide formation is seen to increase this gap, and CIS/6-31+G* results suggest that complexation of SiHz with NH3 shifts the absorption from 485 to 301 nm.