Vibrational spectra and potential energy distributions of normal modes of 1-nitroso-, 1-nitro-, and 1-aminosilanimines

The structural stability of 1-nitrososilanimine O=N-SiH=NH, 1-nitrosilanimine O₂N-SiH=NH and 1-aminosilanimine H ₂N-SiH=NH 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.