Chemical Physics Letters, Vol.715, 293-298, 2019
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
DFT and MP2 computations have been performed on the fluorosilanes bearing 8-mercaptoquinoline moiety C9 H6 NSCH2 SiFn Me3 -n (n = 1-3). The IR spectroscopy data show the existence of intramolecular N -> Si interaction in C9 H6 NSCH2 SiF3 . 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 SiF3 fragment (retaining the N -> Si -Fax fragment) on intramolecular interactions was studied.
Keywords:Fluorosilanes;8-Mercaptoquinoline;Pentacoordinate silicon atom;DFT and MP2 calculations;QTAIM analysis