The Effects of Electronegativity of X and Hybridization of C on the X-C...O Interactions: A Statistical Analysis on Tetrel Bonding

Cone and distance-cone corrected statistical analyses have been performed on X-C...O (X=H, B, C, N, O and F; the C atom is sp(2) and sp(3) hybridized) tetrel bonds. The sp(3)-C and sp(2)-C prefer to form the interactions through sigma-hole (angle XCO approximate to 180 degrees) and pi-hole (angle XCO approximate to 90 degrees), respectively. With the increase in electronegativity of X, the preference for the particular angles of the respective geometries increases and the CO distance becomes shorter. The angular preference is found to be more prominent in the cases of pi-hole interactions than that in the sigma-hole interactions. A similar distance-cone corrected statistical analysis on O=C...O interaction also suggests that the preferred angle OCO angle is similar to 90 degrees and the preferred C...O distance is around the sum of van der Waals radii (3.22 angstrom) of the C and O atoms. However, a cone-corrected statistical analysis on X-Si...O interactions suggests that the preference for linearity in this case is much higher than that for the X-C...O sigma-hole interactions.

Automated summary

Cone and distance-cone corrected statistical analyses were carried out on X-C...O tetrel bonds, showing different angular preferences and CO distances influenced by various X atoms. Pi-hole interactions exhibit a higher preference for specific angles, while O=C...O interactions favor an angle of approximately 90 degrees.