Density functional theory studies on interaction between calix[4]-pyrrole substituted by tricyanovinyl at beta-position and anions

作者：Wang Teng; Li Qiong; Chen Pei Quan; Sun Hong Wei^*; Chen Lan; Shen Rong Xin; Lai Cheng Ming

来源：Acta Chimica Sinica, 2008, 66(1): 31-38.

• beta-tricyanovinyl substituted calix[4]pyrrole
• anion recognition
• host-guest interaction
• hydrogen bond

Density functional theory has been performed on the tricyanovinyl substituted calix[4]pyrrole and its anion (F-, Cl-, CH3COO-, H2PO4-) complexes. The calculation results implied that the host-anion complexes were formed by intermolecular hydrogen bonds. The order of the binding affinity: F- > CH3COO- > H2PO4- > Cl- was in good agreement with the experimental result. The electron-withdrawing group substitution would enhance the interation between the calix[4]pyrrole and anions. The effect of tricyanovinyl substitution on host-guest interaction from geometry features, frequency analyses, NBO analyses and frontier orbitals of interaction has also been described.

• 出版日期2008-1-14
• 单位南开大学