Insights from Domain-Averaged Fermi Hole (DAFH) Analysis and Multicenter Bond Indices into the Nature of Be(0) Bonding.

0477207 - ÚCHP 2018 RIV US eng J - Journal Article
Ponec, Robert - Cooper, D.L.
Insights from Domain-Averaged Fermi Hole (DAFH) Analysis and Multicenter Bond Indices into the Nature of Be(0) Bonding.
Structural Chemistry. Roč. 28, č. 4 (2017), s. 1033-1043. ISSN 1040-0400. E-ISSN 1572-9001
Institutional support: RVO:67985858
Keywords : peculiarity of Be(0) bonding * DAFH analysis * multicenter bond indices
OECD category: Physical chemistry
Impact factor: 2.019, year: 2017

The nature of the bonding interactions in the recently synthetized stable neutral complex of so-called zero-valent beryllium (i.e. formally Be(0)) have been investigated using two theoretical methodologies, namely the analysis of domain-averaged Fermi holes (DAFHs) and of multicenter bond indices. It is shown that both of these types of analysis basically corroborate the theoretical 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 PI bonding in the central C−Be−C fragment, reinforced by the existence of two donor-acceptor Be−C bonds, a more detailed scrutiny of the multicenter bond indices also revealed somewhat unexpected features which suggest also the existence of delocalized 3c−4e bonding in the C−Be−C skeleton.
Permanent Link: http://hdl.handle.net/11104/0273579