Bolgova, Y. I.; Aksamentova, T. N.; Trofimova, O. M.; Borodina, T. N.; Smirnov, V. I.; Grebneva, E. A.; Emel’yanov, A. I.; Pozdnyakov, A. S.
Journal of Organometallic Chemistry. 959, 122210, 2022.
DOI:
10.1016/j.jorganchem.2021.122210
The novel stable organosilicon compound containing pentacoordinated silicon atom, named as (trifluorosilyl)methyl 2-methylacrylate, was synthesized and fully characterized including single-crystal X-ray diffraction. The asymmetric unit of the title compound contains two independent molecules, one of which adopting the s-cis configuration and the other has the s-trans configuration with respect to the C
O and C
C bonds. In the crystal, conformers form cis- and trans-dimeric pairs due to tetrel-bonding interaction and hydrogen bonds C
H··· F. Energetic and geometric characteristics for these dimers were calculated by DFT methods at M06-2X/6-311G(d,p) level of theory using QTAIM analysis. The calculations in the polar medium (DMSO) for two dimeric fragments of crystal packing were performed with Onsager self-consistent reaction field method.
O and C
H··· F. Energetic and geometric characteristics for these dimers were calculated by DFT methods at M06-2X/6-311G(d,p) level of theory using QTAIM analysis. The calculations in the polar medium (DMSO) for two dimeric fragments of crystal packing were performed with Onsager self-consistent reaction field method.