Abstract
The structural stability of 1-nitrososilanimine ON–SiHNH, 1-nitrosilanimine O
2N–SiHNH and 1-aminosilanimine H
2N–SiHNH was investigated using ab initio calculations. The calculations were carried out at the DFT–B3LYP/6-311++G**, and HF/6-311++G** levels. From the calculations, both the nitro and aminosilanimine were found to exist in one conformation with rotational barrier of 1.070 and 7.090
kcal/mol, respectively. However, the nitroso-derivative exists in both the
cis and
trans conformations with the
trans to be the most stable conformer. 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 molecules.