Silylcyanides and silylisocyanides: a comparative theoretical study Original Research Article

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, Xα, 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.