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.

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中文翻译：

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使用电子定位功能（ELF），电子密度（AIM）和自然键轨道（NBO）方法研究了多个硼-氮键的性质。

使用电子定位函数的拓扑分析，研究了在实空间和希尔伯特空间中通过实验建立的25个有机硼分子，研究了具有不同形式多重性（B≡N，B = N，BN）的硼-氮（BN）键的局部性质。 （ELF），电子密度（AIM）和自然键轨道（NBO）方法。每个BN键都由键合突触吸引子V（B，N）表示（ELF），盆地电子人口在5.72e和1.83e之间，证实了所有这三种键类型均可能存在。由于共价键的共价特性可能与衍生机理有关，这是由于主要由N电子密度形成（91–96％）的V（B，N）结合盆。同样，NBO方法显示2个中心的自然轨道，主要由N原子的杂种组成。_（3，-1） （- [R）<0）和封闭外壳（∇ ² ρ _（3，-1） （- [R）> 0）的相互作用。即使对于形式上非常短的三重B≡N键，描述B和N量子原子之间电子交换的离域指数也小于1.5。

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