Molecular orbitals support energy-stabilizing "bonding" nature of Bader's bond paths

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dc.contributor.author Cukrowski, Ignacy
dc.contributor.author De Lange, Jurgens Hendrik
dc.contributor.author Van Niekerk, D.M.E. (Daniel)
dc.contributor.author Bates, Thomas G.
dc.date.accessioned 2021-10-06T09:58:51Z
dc.date.available 2021-10-06T09:58:51Z
dc.date.issued 2020-06
dc.description.abstract Our MO-based findings proved a bonding nature of each density bridge (DB, or a bond path with an associated critical point, CP) on a Bader molecular graph. A DB pinpoints universal physical and net energy-lowering processes that might, but do not have to, lead to a chemical bond formation. Physical processes leading to electron density (ED) concentration in internuclear regions of three distinctively different homopolar H,H atom-pairs as well as classical C–C and C–H covalent bonds were found to be exactly the same. Notably, properties of individual MOs are internuclear-region specific as they (i) concentrate, deplete, or do not contribute to ED at a CP and (ii) delocalize electron-pairs through either in- (positive) or out-of-phase (negative) interference. Importantly, dominance of a net ED concentration and positive e–-pairs delocalization made by a number of σ-bonding MOs is a common feature at a CP. This feature was found for the covalently bonded atoms as well as homopolar H,H atom-pairs investigated. The latter refer to a DB-free H,H atom-pair of the bay in the twisted biphenyl (Bph) and DB-linked H,H atom-pairs (i) in cubic Li4H4, where each H atom is involved in three highly repulsive interactions (over +80 kcal/mol), and (ii) in a weak attractive interaction when sterically clashing in the planar Bph. en_ZA
dc.description.department Chemistry en_ZA
dc.description.librarian hj2021 en_ZA
dc.description.sponsorship The National Research Foundation of South Africa en_ZA
dc.description.uri http://pubs.acs.org/journal/jpcafh en_ZA
dc.identifier.citation Cukrowski, I., De Lange, J.H., Van Niekerk, D.M.E. et al. Molecular orbitals support energy-stabilizing "bonding" nature of Bader's bond paths. Journal of Physical Chemistry A 2020, 124, 27, 5523–5533. en_ZA
dc.identifier.issn 1089-5639 (print)
dc.identifier.issn 1520-5215 (online)
dc.identifier.other 10.1021/acs.jpca.0c02234
dc.identifier.uri http://hdl.handle.net/2263/82056
dc.language.iso en en_ZA
dc.publisher American Chemical Society en_ZA
dc.rights This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry A, © 2020 American Chemical Society after peer review and technical editing by the publisher. en_ZA
dc.subject Density bridge en_ZA
dc.subject Bond path en_ZA
dc.subject Bader’s molecular graph en_ZA
dc.subject Electron density en_ZA
dc.subject Biphenyl (Bph) en_ZA
dc.title Molecular orbitals support energy-stabilizing "bonding" nature of Bader's bond paths en_ZA
dc.type Postprint Article en_ZA


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