Abstract
The structural stability of
N-hydroxy-1-vinylsilanimine CH
2CH–SiHN–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.