Quantitative Structure-activity Relationships for Anaerobic Biodegradation of Substituted Azobenzenes  

作　　者：ZHANGXiao-yi ZHUHuai-wu LUOShi-xia WANGZheng-wu XIAOHan 

机构地区：[1]DepartmentofChemistry,GuizhouNormalUniversity,Guiyang550001,P.R.Chia [2]DepartmentofChemistry,GuizhouNationalCollege,Guiyang550025,P.R.China

出　　处：《Chemical Research in Chinese Universities》2004年第1期88-91,共4页高等学校化学研究（英文版）

基　　金：SupportedbytheNaturalScienceFundoftheScienceandTechnologyDepartmentofGuizhouProvince[No .(1999) 30 6 2 ].

摘　　要：The degradation rates of the azo-bonds of a series of substituted azobenzenes caused by anaerobic sludge digestion were determined by measuring the biggest change of the absorption peak area of the UV-Vis spectra of the anaerobic sludge system before and after degradation. The electronic structure of the molecules was calculated by using the quantum chemistry semiempirical method AM1. The research on the correlation between the biodegradability of the azo-bond and the molecular structure descriptors has led to the following results. (1) There is an obvious relationship between the degradation rate D and the difference Δq_π in π-charge density of the azo-bond. (2) The different substituents in the molecules result in a wave pattern of π-charge distribution and the increasing of the flowability of π-electron. A good flowability of the π-charge favors the reduction between electron contributing azo groups. (3) The effect of the substituents on the π-electron system depends on the electromerization of the substituents in combination with the conjugated systems.The degradation rates of the azo-bonds of a series of substituted azobenzenes caused by anaerobic sludge digestion were determined by measuring the biggest change of the absorption peak area of the UV-Vis spectra of the anaerobic sludge system before and after degradation. The electronic structure of the molecules was calculated by using the quantum chemistry semiempirical method AM1. The research on the correlation between the biodegradability of the azo-bond and the molecular structure descriptors has led to the following results. (1) There is an obvious relationship between the degradation rate D and the difference Δq_π in π-charge density of the azo-bond. (2) The different substituents in the molecules result in a wave pattern of π-charge distribution and the increasing of the flowability of π-electron. A good flowability of the π-charge favors the reduction between electron contributing azo groups. (3) The effect of the substituents on the π-electron system depends on the electromerization of the substituents in combination with the conjugated systems.

关 键 词：Azo-bond BIODEGRADATION Calculation of quantum chemistry Electronic structure 

分 类 号：O626[理学—有机化学]