Journal
NEW JOURNAL OF CHEMISTRY
Volume 35, Issue 1, Pages 89-96Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0nj00517g
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Topological analysis of the Electron Localization Function (ELF) within the framework of Quantum Chemical Topology (QCT) has been applied to study the nature of the boron-nitrogen bonds. A series of 10 compounds have been chosen, with the B-N bond length ranging between 1.698 angstrom (B-N) and 1.258 angstrom (B=N). According to the Lewis formula three types of bonds have been recognized. These are: the single B-N bond with a basin population of 1.91 divided by 2.09e, the double B-N bond with a population of 3.78 divided by 4.28e, and the triple B N bond with a basin population of 5.72 divided by 5.74e. In the case of partial double bonds (B - N), where formally two or more resonance hybrids have to be considered, our calculations strongly support the concept of double boron-nitrogen bonding (B=N).
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