The Substituent Effects on π-type Pnicogen Bond Interaction

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...

Full description

Saved in:
Bibliographic Details
Published in:IOP conference series. Earth and environmental science 2017-05, Vol.63 (1), p.12027
Main Authors: Zhu, Jian-Qing, Cao, Sheng-Wei, Wang, Wei, Xu, Xiao-Lu, Xu, Hui-Ying
Format: Article
Language:English
Subjects:
Aromatic compounds
Charge transfer
Mathematical analysis
Nitrogen dioxide
Quantum chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1755-1307
1755-1315
DOI:10.1088/1755-1315/63/1/012027