Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 113, Issue 15, Pages 3698-3702Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp8096583
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Funding
- European Community [MEIF-CT-2006-025362]
- Free University of Brussels (VUB)
- Fund for Scientific Research-Flanders (Belgium) FWO
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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.
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