Hypervalent Intramolecular N→Si Interaction in [Methoxy(methyl)silyl] Derivatives of 8-Mercaptoquinoline: Structural and Spectral Criteria

Quantum-chemical study (B3PW91/6-311G** and MP2/6-311G**) of structural and spectral criteria of the intramolecular coordination bond N→Si existence in [methoxy(methyl)silyl] derivatives of 8-mercaptoquinoline C9H6NSSi(OMe)nMe3–n (n = 1–3) has been carried out. Quantum topological analysis of electron distribution (AIM) has been performed to determine the physical nature of the hypervalent interaction. It has been found that the energy of the N→Si hypervalent bond depends on the number of the methoxy groups in the Si(OMe)3 fragment.