首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Tuning anion‐π interaction via halogen substituent effects in cyanuric acids and its derivatives
Authors:Shuangli Du  Bingqiang Wang  Jian Zhang  Caiyun Zhang
Institution:School of Chemistry and Materials Science, Shanxi Normal University, Linfen, People's Republic of China
Abstract:Several anion‐π complexes of isocyanuric acid, thioderivatives and their halogen substituted derivatives with chloride anion have been studied. The geometric and energetic features, charges transfer from chloride anion to the aromatic rings and “atoms‐in‐molecules” analysis are performed and discussed for these complexes. The results show that the strength of the anion‐π interaction between cyanuric derivatives and chloride anion can be tuned by halogen‐substituting. The localized molecular orbital energy decomposition analyses shows that, in the total interaction, exchange and electrostatic energies are the dominant stabilizing forces, and the polarization energies also make a favorable contribution. Finally, solvent effect significantly weakens the anion‐π interaction between the isocyanuric derivatives and chloride anion, especially in polar solvents. © 2015 Wiley Periodicals, Inc.
Keywords:anions  aromaticity  anion‐π  interactions  substituent effects  solvent effects
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号