Isomers of SiCl3Li

An ab initio study on the title compound was performed in this work. The st ructures at MP2(FULL)/6-311G* level of theory and their energies at the CCS D(T)/6-311G* level of theory were provided. Their vibrational frequencies a nd Si-29 nuclear magnetic resonance (NMR) chemical shift had been carried o ut too. The thermodynamic data were calculated in order to help judge the r elative stability of the isomers of SiCl3Li at experimental temperatures. ( C) 2000 John Wiley & Sons, Inc.