Journal article

Publication year: 2021

Pages: 13699-13702

Journal: Chemistry - A European Journal

Volume number: 27

Issue number: 55

ISSN: 0947-6539

Open access status: Hybrid

DOI Link: https://doi.org/10.1002/chem.202102271

Publisher: Wiley

Abstract: 
We present a computational analysis of hexaphenylethane derivatives with heavier tetrels comprising the central bond. In stark contrast to parent hexaphenylethane, the heavier tetrel derivatives can readily be prepared. In order to determine the origin of their apparent thermodynamic stability against dissociation as compared to the carbon case, we employed local energy decomposition analysis (LED) and symmetry-adapted perturbation theory (SAPT) at the DLPNO-CCSD(T)/def2-TZVP and sSAPT0/def2-TZVP levels of theory. We identified London dispersion (LD) interactions as the decisive factor for the molecular stability of heavier tetrel derivatives. This stability is made possible owing to the longer (than C-C) central bonds that move the phenyl groups out of the heavily repulsive regime so they can optimally benefit from LD interactions.

Harvard Citation style: Rummel, L., Schümann, J. and Schreiner, P. (2021) Hexaphenylditetrels - When Longer Bonds Provide Higher Stability, Chemistry - A European Journal, 27(55), pp. 13699-13702. https://doi.org/10.1002/chem.202102271

APA Citation style: Rummel, L., Schümann, J., & Schreiner, P. (2021). Hexaphenylditetrels - When Longer Bonds Provide Higher Stability. Chemistry - A European Journal. 27(55), 13699-13702. https://doi.org/10.1002/chem.202102271