Theoretical studies on the geometrical structures and vibrational spectra of N-hydroxy-1-vinylsilanimine

The structural stability of N-hydroxy-1-vinylsilanimine CH₂=CH-SiH=N-OH was investigated using ab initio calculations. The calculations were carried out at the MP2, DFT-BLYP, and DFT-B3LYP level of theory and at 6-31 + G* and 6-311 ++ G** basis sets. From the calculations the molecule was predicted to exist predominantly in two forms, the trans-trans and the cis-trans conformers. The barrier to internal rotation around the O-N single bond in N-hydroxy-1- vinylsilanimine was found to vary between a value of 5.8 and 7.6 kcal/mol depending upon the geometry and the level of theory applied. The vibrational frequencies were computed at DFT-B3LYP level of theory. Normal coordinate calculations were carried out and potential energy distributions were calculated for the stable conformers of the molecule.