A comparison of energetic criteria to probe the stabilizing interaction resulting from a bond path between congested atoms

Journal of Computational Chemistry
Dirkie MyburghJan Dillen

Abstract

Four energetic criteria, all rooted in the partitioning of a molecule into atomic basins based on the properties of the electron density, are compared and correlated with the presence of a bond path between two nonbonded atoms in a series of sterically crowded derivatives of the same tetracyclododecane molecule. It was found that there is no correlation between the selected energetic criteria and the existence of a bond path between the congested atoms, nor with the existence of Ehrenfest force, virial, or Coulomb potential paths between those atoms.

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Citations

Jan 29, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Mariusz P MitorajIgnacy Cukrowski
Oct 23, 2020·The Journal of Chemical Physics·Steve Scheiner
Apr 27, 2021·Physical Chemistry Chemical Physics : PCCP·Na LiuSteve Scheiner
Jun 6, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Qingqing YangSteve Scheiner
Aug 20, 2020·The Journal of Physical Chemistry. a·Steve Scheiner

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