Laboratory of Theoretical and Computational Chemistry and School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005 (P.R. China), Fax: (+86) 535-6902063.
Chemphyschem. 2014 Feb 24;15(3):500-6. doi: 10.1002/cphc.201300965. Epub 2014 Jan 16.
The interplay between pnicogen bonds and cation-π interactions has been investigated at the MP2/aug-cc-pVDZ level. Interesting cooperative and diminutive effects are observed when pnicogen bonds and cation-π interactions coexist in the same complex. These effects have been analyzed in terms of the structural, energetic, and charge-transfer properties of the complexes. The variations in electron density at critical points of the intermolecular bond have been used to analyze bond strengthening or weakening. The nature of the interactions and the mechanisms of cooperative and diminutive effects have been studied by means of symmetry-adapted perturbation theory and molecular electrostatic potentials.
本文在 MP2/aug-cc-pVDZ 水平上研究了 pnicogen 键和阳离子-π 相互作用之间的相互作用。当 pnicogen 键和阳离子-π 相互作用共存于同一配合物中时，观察到有趣的协同和缩小效应。这些效应是根据配合物的结构、能量和电荷转移性质来分析的。利用分子间键临界点的电子密度变化来分析键的增强或减弱。通过对称自适应微扰理论和分子静电势研究了相互作用的性质和协同及缩小效应的机制。
