The Substituent Effects on π-type Pnicogen Bond Interaction

2017 International Conference on Environmental and Energy Engineering

生态环境科学;能源学

Zhu, Jian-Qing^1 ; Cao, Sheng-Wei^2 ; Wang, Wei^3 ; Xu, Xiao-Lu^4 ; Xu, Hui-Ying^4

Department of Basic Courses, Zhejiang Shuren University, Hangzhou

310015, China^1

ZhejiangLinix Motor CO., LTD, Dongyang

322118, China^2

Zhejiang Surveying Institute of Estuary and Coast, Hangzhou

310008, China^3

College of Biology and Environment Engineering, ZhejiangShuren University, Hangzhou

310015, China^4

关键词: Binding affinities;    Bond interactions;    Charge transfer interaction;    Electron withdrawing group;    Electron-donating group;    Intermolecular interactions;    Quantum-chemical methods;    Substituent effect;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/63/1/012027/pdf
DOI  :  10.1088/1755-1315/63/1/012027

学科分类：环境科学（综合）

来源: IOP

【 摘 要 】

Intermolecular interactions between PH2Cl and Ar-R (R=H, OH, NH2, CH3, Br, Cl, F, CN, NO2) were calculated by using MP2/aug-cc-pVDZ 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 PH2Cl and Ar-R plays an important role in the formation of pnicogen bond complexes, as revealed by NBO analysis. The π-type halogen bond was also calculated and comparison of these two π-type interactions was made. It has been revealed that the π-type pnicogen bond systems are more stable than the halogen bond ones.