The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of China.
J Phys Chem A. 2012 Mar 15;116(10):2547-53. doi: 10.1021/jp211435b. Epub 2012 Feb 29.
A pnicogen-hydride interaction has been predicted and characterized in FH(2)P-HM and FH(2)As-HM (M = ZnH, BeH, MgH, Li, and Na) complexes at the MP2/aug-cc-pVTZ level. For the complexes analyzed here, P(As) and HM are treated as a Lewis acid and a Lewis base, respectively. This interaction is moderate or strong since, for the strongest interaction of the FH(2)As-HNa complex, the interaction energy amounts to -24.79 kcal/mol, and the binding distance is equal to about 1.7 Å, much less than the sum of the corresponding van der Waals radii. By comparison with some related systems, it is concluded that the pnicogen-hydride interactions are stronger than dihydrogen bonds and lithium-hydride interactions. This interaction has been analyzed with natural bond orbitals, atoms in molecules, electron localization function, and symmetry adapted perturbation theory methods.
在 MP2/aug-cc-pVTZ 水平上，预测并描述了 FH(2)P-HM 和 FH(2)As-HM（M=ZnH、BeH、MgH、Li 和 Na）配合物中的 pnicogen-氢化物相互作用。对于这里分析的配合物，P(As) 和 HM 分别被视为路易斯酸和路易斯碱。这种相互作用是中等强度或强的，因为对于 FH(2)As-HNa 配合物中最强的相互作用，相互作用能达到-24.79 kcal/mol，结合距离约为 1.7 Å，远小于相应的范德华半径之和。通过与一些相关体系的比较，得出 pnicogen-氢化物相互作用强于氢键和锂氢化物相互作用的结论。通过自然键轨道、分子中的原子、电子定域函数和对称适应微扰理论方法对这种相互作用进行了分析。
