Pnicogen bonds, which are weak noncovalent interactions (NCIs), can be significantly modified by the presence of beryllium bonds, one of the strongest NCIs known. We demonstrate the importance of this influence by studying ternary complexes in which both NCIs are present, that is, the ternary complexes formed by a nitrogen base (NH₃, NHCH₂, and NCH), a phosphine (fluorophosphane, PH₂F) and a beryllium derivative (BeH₂, BeF₂, BeCl₂, BeCO₃, and BeSO₄). Energies, structures, and nature of the chemical bonding in these complexes are studied by means of ab initio computational methods. The pnicogen bond between the nitrogen base and the phosphine and the beryllium bond between the fluorine atom of fluorophosphane and the beryllium derivative show large cooperativity effects both on energies and geometries, with dissociation energies up to 296 kJ mol^–1 and cooperativity up to 104 kJ mol^–1 in the most strongly bound complex, CH₂HN:PH₂F:BeSO₄. In the complexes between the strongest nitrogen bases and the strongest beryllium donors, phosphorus-shared and phosphorus-transfer bonds are found.

中文翻译：

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Pnicogen键和铍键的相互影响：聚光灯下的能量和结构。

微不足道的非共价相互作用（NCI）的Pnicogen键可以通过铍键（已知最强的NCI之一）的存在进行显着修饰。我们通过研究存在两个NCI的三元配合物，即由氮碱（NH ₃，NHCH ₂和NCH），膦（氟代膦，PH ₂ F）和三元配合物形成的三元配合物，证明了这种影响的重要性。铍衍生物（BeH ₂，BeF ₂，BeCl ₂，BeCO ₃和BeSO ₄）。通过从头算研究了这些配合物中的化学键的能量，结构和性质计算方法。氮基与磷化氢之间的pnicogen键以及氟代膦与铍衍生物的氟原子之间的铍键对能量和几何形状均显示出较大的协同作用，解离能高达296 kJ mol ^–1，协同作用高达104 kJ mol ^–1在最牢固结合的配合物CH ₂ HN：PH ₂ F：BeSO _4中。在最强的氮碱和最强的铍供体之间的配合物中，发现了磷共享键和磷转移键。