Abstract
DFT quantum chemical calculations were carried out for conformational isomers of 1-aryl-1-fluoro-5-methylquasisilatranes Ar(F)Si(OCH2CH2)2NMe (Ar=Ph (1), 4-MeC6H4 (2), 4-MeOC6H4 (3), 4-ClC6H4 (4), 3-BrC6H4 (5), 3-NO2C6H4 (6)) with a fluorine atom in the axial (isomers a) or equatorial (isomers b) position relative to nitrogen atom of the N→ Si intramolecular coordination bond. The electronic effect of the axial aromatic substituent results in strengthening of this bond to a greater extent compared to its equatorial position. Relations between the N→ Si bond lengths and the energies of nitrogen lone pair with σ∗SiX(ax) orbital interaction (NBO) as well as the N→ Si bond energies (QTAIM) are observed in compounds 1–6.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
