NDLI: Pentagonal five-center four-electron π bond in ternary B3N2H5 cluster: an extension of the concept of three-center four-electron ω bond

Content Provider	Royal Society of Chemistry (RSC)
Author	Feng, Lin-Yan Zhai, Hua-Jin Wu, Shu-Guo Zhang, Li-Juan Pei, Ling Li, Da-Zhi
Copyright Year	2017
Abstract	Boron-based heteroatomic rings can have exotic chemical bonding, in which the p lone-pairs of heteroatoms manage to participate in delocalized π bonding, compensating for boron's electron-deficiency. We explore herein the bonding properties of ternary B–N–H systems with a pentagonal ring, using the B3N2H50/−/2− clusters as examples. Computational structural searches lead to perfectly planar C2v B3N2H5 (1, 1A1) and C2v B3N2H5− (2, 2B1) as global minima for the neutral species and monoanion, which feature a pentagonal B3N2 ring. The corresponding dianion C2v B3N2H52− (3, 1A1) is a local minimum, whose global minimum adopts a chain-like open structure. Bonding analyses reveal a five-center four-electron (5c–4e) π system in 1, dubbed the 5c–4e o-bond. It is a 4π system in the bonding/nonbonding combination, originating from two N 2p lone-pairs, which can be considered as an extension of the concept of 3c–4e ω-bond. The extra electrons in 2 and 3 occupy a markedly destabilized π orbital. Thus, a 4π configuration, rather than a π sextet according to the (4n + 2) Hückel rule, is electronically robust for the B3N2H50/−/2− system. Infrared and photoelectron spectra are predicted for 1 and 2, respectively. Structural evolution of ring-like and chain-like isomers with charge-state in B3N2H50/−/2− is elucidated. B3N2H5− (2) is used as ligand for sandwich-type complexes: C2h [(B3N2H5)2Fe]2− and C2h [(B3N2H5)2Fe]Li2.
Starting Page	2479
Ending Page	2486
Page Count	8
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	3
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp07954g
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Boron Ligand Maxima and minima Photoemission spectroscopy
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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