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

摘要

The inclusion behavior of 4,4' -Thiodiphenol (TOP), a typical bisphenol and endocrine disruptor, reacts with bate-cyclodextrin (bate-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 bate-CD inclusion complex in aqueous solutions. The equilibrium constant K was calculated to be 553.49 L/mol at pH 5.9 and 1318.20 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 H_2O_2 assisted photooxidation.