Abstract
Local nature of the boron-nitrogen (BN) bonding with different formal multiplicities (B≡N, B=N, B-N) have been investigated for 25 experimentally established organoboron molecules in both real and the Hilbert space, using topological analysis of electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) method. Each BN bond has been represented (ELF) by the bonding disynaptic attractor V(B,N), with the basin electron population between 5.72e and 1.83e, confirming possible existence of all the three bond types. A covalent character of bonding can be associated with the dative mechanism due to the V(B,N) bonding basin formed mainly (91–96%) by the N electron density. Similarly, the NBO method shows 2-center natural orbitals, consisting largely of the hybrids from the N atom. The AIM analysis yields the features typical for shared (H(3,−1)(r) < 0) and closed-shell (∇2ρ(3,−1)(r) > 0) interactions. The delocalization indices, describing electron exchanges between B and N quantum atoms, are smaller than 1.5, even for formally very short triple B≡N bonds.Graphical abstract.
Highlights
The nature of the boron-nitrogen bond (BN) partially determines the physico-chemical properties of molecules, with growing importance in chemical synthesis and applications
The first group of compounds contains the triple boron-nitrogen bond, B≡N, the second group consists of molecules with formal double bonds, B=N, and the third group gathers compounds with formally single B-N bonds
All the properties discussed in the text have been obtained for molecules optimized using the density functional theory (DFT)(M062X) method and 6-311+G(d,p) basis set, unless stated otherwise
Summary
The nature of the boron-nitrogen bond (BN) partially determines the physico-chemical properties of molecules, with growing importance in chemical synthesis and applications. Scientists can construct crystalline and soft molecular networks using dative BN bonds [3]. The molecular cages containing six dative boron-nitrogen bonds can encapsulate polyaromatic molecules such as triphenylene [4]. J Mol Model (2020) 26: 136 azaborine molecules displayed higher molar absorption coefficient than their carbonyl analogs and presented higher emission quantum yields when compared with the imide analogs. Exploration of the BN bond properties is important for the development of new organic field-effect transistors, solid-state lasers, biological imaging, or organic lightemitting diodes
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