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A comparison of energetic criteria to probe the stabilizing interaction resulting from a bond path between congested atoms
Author(s) -
Myburgh Dirkie,
von Berg Stuart,
Dillen Jan
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25547
Subject(s) - steric effects , virial theorem , molecule , path (computing) , chemistry , coulomb , electron , chemical polarity , atomic physics , chemical physics , physics , quantum mechanics , stereochemistry , galaxy , computer science , programming language , organic chemistry
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.