NDLI: Insights from domain-averaged Fermi hole (DAFH) analysis and multicenter bond indices into the nature of Be(0) bonding

Content Provider	Springer Nature Link
Author	Ponec, Robert Cooper, David L.
Copyright Year	2017
Abstract	The nature of the bonding interactions in the recently synthesized first stable neutral complex of so-called zero-valent beryllium (i.e. formally Be(0)) is investigated using the analysis of domain-averaged Fermi holes (DAFHs) and of multicenter bond indices. It is shown that both of these types of analysis, which have previously proved useful for various molecules with nontrivial bonding patterns, basically corroborate the appealing model suggested in the original study to explain the stability of the complex (except for a more realistic specification of the actual valence state of the Be atom). Nevertheless, as well as confirming the anticipated dominance of three-center two-electron π bonding in the central C−Be−C fragment, reinforced by the existence of two donor-acceptor Be−C σ bonds, a more detailed scrutiny of the multicenter bond indices also reveals somewhat unexpected features which suggest also the existence of delocalized 3c-4e σ bonding in the C−Be−C skeleton.
Starting Page	1033
Ending Page	1043
Page Count	11
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	28
Issue Number	4
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2017-01-19
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Peculiarity of Be(0) bonding DAFH analysis Multicenter bond indices CASSCF calculations QTAIM Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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