Research of Inclusion Complexation of 4,4'-Thiodiphenol Effected by β-Cyclodextrin in Aqueous Solutions and the Effect on Photodegradation  

作　　者：ZHANG Xu WU Feng WANG Beibei DENG Nansheng LUO Mingdao 

机构地区：[1]School of Resource and Environmental Science, Wuhan University, Wuhan 430079, Hubei, China [2]College of Chemistry and Molecular Science, Wuhan University, Wuhan 430072, Hubei, China

出　　处：《Wuhan University Journal of Natural Sciences》2007年第3期535-540,共6页武汉大学学报（自然科学英文版）

基　　金：Supported by the National Natural Science Foundation of China (20177017 and 20477031).

摘　　要：The inclusion behavior of 4, 4＇ -Thiodiphenol （TDP）, a typical bisphenol and endocrine disruptor, reacts with β-cyclodextrin （β-CD） in aqueous solutions has been investigated by means of UV absorption spectrum and quantum-chemical calculation with Gaussian 98 software. The results show that the inclusion behavior of TDP is quite different in acidic solutions （pH 5.9） from that in alkaline solutions （pH 10.0）. This behavior difference is attributed to the different formula structures in aqueous solutions at acidic and alkaline pH values that are demonstrated by quantum- chemical modeling and calculation. TDP forms a 1 ： 1 fl-CD inclusion complex in aqueous solutions. The equiiibrium constant K was calculated to be 553.49 L/mol at pH 5.9 and 1 318.20 L/mol at pH 10.0 respectively for the inclusion complex reaction by using the modified Benesi-Heldbrand equation. After inclusion TDP＇s structure is changed especially at the inclusion part with the bond order becoming larger, which results in inhibitive photodegradation during direct photooxidation and H2O2 assisted photooxidation.The inclusion behavior of 4, 4＇ -Thiodiphenol （TDP）, a typical bisphenol and endocrine disruptor, reacts with β-cyclodextrin （β-CD） in aqueous solutions has been investigated by means of UV absorption spectrum and quantum-chemical calculation with Gaussian 98 software. The results show that the inclusion behavior of TDP is quite different in acidic solutions （pH 5.9） from that in alkaline solutions （pH 10.0）. This behavior difference is attributed to the different formula structures in aqueous solutions at acidic and alkaline pH values that are demonstrated by quantum- chemical modeling and calculation. TDP forms a 1 ： 1 fl-CD inclusion complex in aqueous solutions. The equiiibrium constant K was calculated to be 553.49 L/mol at pH 5.9 and 1 318.20 L/mol at pH 10.0 respectively for the inclusion complex reaction by using the modified Benesi-Heldbrand equation. After inclusion TDP＇s structure is changed especially at the inclusion part with the bond order becoming larger, which results in inhibitive photodegradation during direct photooxidation and H2O2 assisted photooxidation.

关 键 词：Β-CYCLODEXTRIN inclusion complex PHOTODEGRADATION PM3 method 

分 类 号：X703[环境科学与工程—环境工程] X13