Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture*.
chemical intuition
interacting quantum atoms
quantum theory of atoms in molecules
steric hindrance
steric repulsion
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
19 Apr 2021
19 Apr 2021
Historique:
revised:
05
01
2021
received:
30
11
2020
pubmed:
27
1
2021
medline:
27
1
2021
entrez:
26
1
2021
Statut:
ppublish
Résumé
Steric hindrance (SH) plays a central role in the modern chemical narrative, lying at the core of chemical intuition. As it however happens with many successful chemical concepts, SH lacks an underlying physically sound root, and multiple mutually inconsistent approximations have been devised to relate this fuzzy concept to computationally derivable descriptors. We here argue that being SH related to spatial as well as energetic features of interacting systems, SH can be properly handled if we chose a real space energetic stance like the Interacting Quantum Atoms (IQA) approach. Drawing on previous work by Popelier and coworkers (ChemistryOpen 8, 560, 2019) we build an energetic estimator of SH, referred to as E
Identifiants
pubmed: 33497008
doi: 10.1002/cphc.202000975
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
775-787Subventions
Organisme : MICINN
ID : PGC2018-095953-B-I00
Organisme : Spanish MICIU
ID : FPU19/02903
Organisme : Principado de Asturias government
ID : FC-GRUPIN-IDI/2018/000117
Organisme : European Union FEDER funds
Informations de copyright
© 2021 Wiley-VCH GmbH.
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