The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, P.R. China.
Chemphyschem. 2012 Apr 10;13(5):1205-12. doi: 10.1002/cphc.201100860. Epub 2012 Feb 9.
We analyze the interplay between pnicogen-bonding and halogen-bonding interactions in the XCl-FH(2)P-NH(3) (X=F, OH, CN, NC, and FCC) complex at the MP2/aug-cc-pVTZ level. Synergetic effects are observed when pnicogen and halogen bonds coexist in the same complex. These effects are studied in terms of geometric and energetic features of the complexes. Natural bond orbital theory and Bader's theory of "atoms in molecules" are used to characterize the interactions and analyze their enhancement with varying electron density at critical points and orbital interactions. The physical nature of the interactions and the mechanism of the synergetic effects are studied using symmetry-adapted perturbation theory. By taking advantage of all the aforementioned computational methods, the present study examines how both interactions mutually influence each other.
我们在 MP2/aug-cc-pVTZ 水平上分析了 XCl-FH(2)P-NH(3)（X=F、OH、CN、NC 和 FCC）复合物中 pnicogen 键合与卤素键合相互作用的相互作用。当同一复合物中同时存在 pnicogen 和卤素键时，会观察到协同效应。这些效应是根据复合物的几何和能量特征来研究的。自然键轨道理论和 Bader 的“分子中的原子”理论用于描述相互作用，并分析它们随临界点电子密度和轨道相互作用的变化而增强。使用对称自适应微扰理论研究了相互作用的物理性质和协同效应的机制。通过利用所有上述计算方法，本研究探讨了这两种相互作用如何相互影响。
