School of Chemistry & Environmental Science, Qujing Normal University, Qujing, 655011, Yunnan, China.
J Mol Model. 2019 Nov 20;25(12):351. doi: 10.1007/s00894-019-4206-1.
The binary and ternary complexes composed of GeHF, AsHF and ring compounds (benzene, borazine and cyclopentadienyl anion) have been studied by theoretical calculations to understand the interplay between the tetrel bond and pnicogen bond interactions. The bonding strength of intermolecular interactions in these complexes is analyzed by means of atoms in molecules (AIM), natural bond orbital (NBO) and noncovalent interaction (NCI) index methods. The binary tetrel-bonded and pnicogen-bonded complexes can be classified as an n-type or π-type complex according to the orbital interactions involved in the complexes. Three binding modes can be distinguished according to the interplay between interactions for the ternary complexes. The binding mode A is characterized by the interplay between π-type tetrel bond and n-type pnicogen bond; binding mode B is characterized by the interplay between π-type pnicogen bond and n-type tetrel bond, and binding mode C is characterized by the interplay between π-type tetrel bond and π-type pnicogen bond. The binding modes A and B exhibit the synergistic interplay effect, while the antagonistic effect is reflected in mode C. The synergistic effect in binding modes A and B is stronger than antagonistic effect in mode C, and the synergistic effect in binding mode B is stronger than that in mode A.
已通过理论计算研究了由 GeHF、AsHF 和环状化合物（苯、硼氮杂环戊二烯和环戊二烯阴离子）组成的二元和三元配合物，以了解四键和 pnicogen 键相互作用之间的相互作用。通过分子中的原子（AIM）、自然键轨道（NBO）和非共价相互作用（NCI）指数方法分析了这些配合物中分子间相互作用的键合强度。根据配合物中涉及的轨道相互作用，二元四键和 pnicogen 键配合物可以归类为 n 型或π型配合物。根据三元配合物之间相互作用的相互作用，可以区分三种结合模式。结合模式 A 的特征是π型四键和 n 型 pnicogen 键之间的相互作用；结合模式 B 的特征是π型 pnicogen 键和 n 型四键之间的相互作用，结合模式 C 的特征是π型四键和π型 pnicogen 键之间的相互作用。结合模式 A 和 B 表现出协同相互作用效应，而模式 C 则反映出拮抗效应。结合模式 A 和 B 中的协同效应强于模式 C 中的拮抗效应，结合模式 B 中的协同效应强于模式 A。
