A Quantum Chemical Study of Silicon-Substituent Bonds in Three-Coordinated Silicon Compounds

Spatial and electronic structures of three-coordinated silicon molecules are calculated within MP2/6-311G(2 d , p ) and HF/6-311++G(3 df ,3 pd ) methods using the PC GAMESS-Firefly software package. AIM and NBO methods are used to determine main characteristics of silicon-substituent bonds in these molecules. Topologically, Si-C, Si-N, Si-Cl, and Si-O bonds may be characterized as “intermediate” bonds, and Si-Si bonds are characterized as covalent bonds.