A THEORETICAL-STUDY OF NITROSOSILANE AND 6 ISOMERS OF SIH3NO

Geometries have been obtained for seven SiH3NO molecules using HF/6-31G* and MP2/6-31G* theory: nitrososilane, isonitrososilane, silaformaldoxime, silaformaldonitrone, siloxaziridine, iminosilanol and silaformamide. Vibrational frequencies and some internal rotations have been characterized, and relative energies were obtained with MP4/6-31G* and MP4/6-311G** theory at the minimum energy geometries. A theoretical SiH3-NO bond strength of 124 kJ mol-1 in nitrososilane was obtained, in accord with an RRKM analysis of SiH3 + NO recombination kinetics which yielded 117 +/- 11 kJ mol-1.