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On the multiple B-N bonding in boron compounds using the topological analysis of electron localization function (ELF).
Autorzy
Rok wydania
2011
Czasopismo
Numer woluminu
35
Strony
89-96
DOI
10.1039/c0nj00517g
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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 Å (B–N) and 1.258 Å (BN). 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 ÷ 2.09e, the double BN bond with a population of 3.78 ÷ 4.28e, and the triple BN bond with a basin population of 5.72 ÷ 5.74e. In the case of partial double bonds (BN), where formally two or more resonance hybrids have to be considered, our calculations strongly support the concept of double boron–nitrogen bonding (BN).
Adres publiczny
http://dx.doi.org/10.1039/c0nj00517g
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