Investigation of the Substituent Effects on π-Type Pnicogen Bond Interaction |
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引用本文: | 许惠英,曹生炜,王维,朱建清,邹建卫,许晓路,陆胤.Investigation of the Substituent Effects on π-Type Pnicogen Bond Interaction[J].结构化学,2018(3). |
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作者姓名: | 许惠英 曹生炜 王维 朱建清 邹建卫 许晓路 陆胤 |
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摘 要: | Intermolecular interactions between PH_2Cl and Ar–R(R = H,OH,NH_2,CH_3,Br,Cl,F,CN,NO_2) were calculated by using MP2/aug-cc-p VDZ quantum chemical method.It has been shown from our calculations that the aromatic rings with electron-withdrawing groups represent much weaker binding affinities than those with electron-donating groups.The charge-transfer interaction between PH_2Cl and Ar–R plays an important role in the formation of pnicogen bond complexes,as revealed by NBO analysis.Nevertheless,AIM analysis shows that the nature of the interactions between PH_2Cl and Ar–R is electrostatic,and the interaction energies of the complexes are correlated positively with the electron densities in the bond critical points(BCPs).RDG/ELF graphical analyses were performed to visualize the positions and strengths of the pnicogen bonding,as well as the spatial change of the electron localization upon the formation of complexes.The π-type halogen bond was also calculated,and it has been revealed that the π-type pnicogen bond systems are more stable than the halogen bond ones.
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