Conformational study of the (z)-[(2-iminoethylidone)silyl]amine at the MP2, DFT and G2MP2 levels

► Theoretical calculations are applied to conformational study of (z)-[(2-iminoethylidone)silyl]amine. ► The NBO and AIM analyses were used to discuss the origin of conformational preference and hydrogen bond strength. ► We calculated energy gap of HOMO-LUMO to explain the eventual charge transfer interaction within the conformers.