Issue 21, 2009

Hypovalency—a kinetic-energy density description of a 4c–2e bond

Abstract

A bond descriptor based on the kinetic energy density, the localized-orbital locator (LOL), is used to characterize the nature of the chemical bond in electron deficient multi-center bonds. The boranes B2H6, B4H4, B4H10, [B6H6]2−, and [B6H7] serve as prototypical examples of hypovalent 3c–2e and 4c–2e bonding. The kinetic energy density is derived from a set of Kohn–Sham orbitals obtained from pure density functional calculations (PBE/TZVP), and the topology of LOL is analyzed in terms of (3,−3) attractors (Γ). The B–B–B and B–H–B 3c–2e, and the B–B–H–B 4c–2e bonding situations are defined by their own characteristic LOL profiles. The presence of one attractor in relation to the three or four atoms that are engaged in electron deficient bonding provides sufficient indication of the type of 3c–2e or 4c–2e bond present. For the 4c–2e bond in [B6H7] the LOL analysis is compared to results from an experimental QTAIM study.

Graphical abstract: Hypovalency—a kinetic-energy density description of a 4c–2e bond

Supplementary files

Article information

Article type
Paper
Submitted
05 Jan 2009
Accepted
25 Mar 2009
First published
22 Apr 2009

Dalton Trans., 2009, 4252-4258

Hypovalency—a kinetic-energy density description of a 4c–2e bond

H. Jacobsen, Dalton Trans., 2009, 4252 DOI: 10.1039/B823382A

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