Grabowski Sławomir J
Kimika Fakultatea, Euskal Herriko Unibertsitatea, UPV/EHU and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Euskadi (Spain).
IKERBASQUE, Basque Foundation for Science, 48011 Bilbao (Spain).
Chemphyschem. 2015 May 18;16(7):1470-9. doi: 10.1002/cphc.201402876. Epub 2015 Feb 25.
MP2/aug-cc-pVTZ calculations were performed on complexes of boron and aluminum trihydrides and trihalides with hydrogen cyanide (ZH3 -NCH and ZX3 -NCH; Z=B, Al; X=F, Cl). The complexes are linked through the B⋅⋅⋅N and Al⋅⋅⋅N interactions, which are named as triel bonds and which are classified as π-hole bonds. It was found that they possess numerous characteristics of typical covalent bonds, since they are ruled mainly by processes of the electron charge shift from the Lewis base to the Lewis acid unit. Other configurations of the ZH3 -NCH and ZX3 -NCH complexes linked by the dihydrogen, hydrogen, and halogen bonds were found. However, these interactions are much weaker than the corresponding π-hole bonds. The quantum theory of atoms in molecules and the natural bond orbital approaches were applied to characterize the complexes and interactions analyzed. The crystal structures of triel trihydrides and triel trihalides were also analyzed for comparison with the results of calculations.
对硼和铝的三氢化物及三卤化物与氰化氢形成的配合物（ZH₃ -NCH和ZX₃ -NCH；Z = B、Al；X = F、Cl）进行了MP2/aug-cc-pVTZ计算。这些配合物通过B⋅⋅⋅N和Al⋅⋅⋅N相互作用相连，这些相互作用被称为triel键，属于π-空穴键。研究发现它们具有许多典型共价键的特征，因为它们主要受电子电荷从路易斯碱向路易斯酸单元转移过程的支配。还发现了通过双氢键、氢键和卤键相连的ZH₃ -NCH和ZX₃ -NCH配合物的其他构型。然而，这些相互作用比相应的π-空穴键弱得多。应用分子中的原子量子理论和自然键轨道方法对所分析的配合物和相互作用进行了表征。还分析了triel三氢化物和triel三卤化物的晶体结构，以便与计算结果进行比较。
