Stimulation intramolecular F center dot center dot center dot H hydrogen bond by intramolecular N - Si interaction in Si-fluoro derivatives of 8-mercaptoquinoline: DFT and MP2 calculations

摘要

DFT and MP2 computations have been performed on the fluorosilanes bearing 8-mercaptoquinoline moiety CINF9/INFHINF6/INFNSCHINFINF2/INF/INFSiFINFn/INFMeINF3/INFINF -n/INF (n = 1-3). The IR spectroscopy data show the existence of intramolecular N - Si interaction in CINF9/INFHINF6/INFNSCHINF2/INFSiFINF3/INF. Intramolecular N - Si interaction stimulates the formation of intramolecular F center dot center dot center dot H hydrogen bond. Bader's Quantum Theory of Atoms-in-Molecules (QTAIM) is used to investigate physical nature of these bonds. The influence of the replacement of equatorial fluorine atoms by a methyl group in the SiFINF3/INF fragment (retaining the N - Si -FINFax/INF fragment) on intramolecular interactions was studied.