Silylcyanides and silylisocyanides: a comparative theoretical study

Structural geometrical parameters, rotational constants, dipole moments and vibrational frequencies of the series of silylcyanides SiR3CN (R = F, H, CH3) and their isocyanide isomers have been calculated at different levels of approximation using DFT methods with SVWN, X alpha, BP86, B3LYP, B3PW91 functionals and 6-311G** basis set and compared with experimental data. The kinetic behavior of the cyano-isocyano isomerization and the nature of the transition states have also been investigated. A comparison with the analogous carbon compounds is also reported. (C) 2000 Elsevier Science B.V. All rights reserved.