Steric effect: partitioning in atomic and functional group contributions.
The recently proposed density-based quantification of the steric effect, based on an alternative energy partition scheme where the total electronic energy is decomposed into contributions from three independent effects, steric, electrostatic, and fermionic quantum, is investigated at the atomic and functional group levels in this work. Reasonable trends and linear relationships between theoretical and experimental scales of the steric effect at both group and entire molecular levels have been observed, providing further evidence that the newly defined quantity can serve as an intrinsic measurement of the steric effect for molecular systems.
Eenheid Algemene Chemie, Faculteit Wetenschappen, Vrije Universiteit Brussel, Pleinlaan 2, B-1050 Brussels, Belgium.
Miquel
M
Torrent-Sucarrat
Shubin
S
Liu
Frank
F
De Proft