DFT Studies on the Antiradical Potential of Phenolic Compounds  

作　　者：Tingting Cao Munan Zhao Chongwei Cui 

机构地区：[1]State Key Laboratory of Urban Water Resources Centre,School of Environment,Harbin Institute of Technology,Harbin 150090,China

出　　处：《Journal of Harbin Institute of Technology(New Series)》2021年第2期28-37,共10页哈尔滨工业大学学报（英文版）

基　　金：Sponsored by the Open Project of State Key Laboratory of Urban Water Resource and Environment,Harbin Institute of Technology(Grant No.HCK201804).

摘　　要：Phenolic compounds are a class of hazardous substances for human.To study the antiradical potential of a series of phenolic compounds from the aspect of position and substituent type,phenol,o⁃dihydroxybenzene(ODB),m⁃dihydroxybenzene(MDB),p⁃dihydroxybenzene(PDB),paranitrophenol(PNP),and o⁃chlorophenol(OCP)were selected as typical targets.In addition,to elucidate the degradation discrepancy of phenolic compounds,quantum chemical calculations(QCCs)were obtained using the B3LYP method along with a 6-311G(d,p)basis set.Calculations indicate that phenol,ODB,MDB,and PDB,with electron⁃donating groups,exhibited high antiradical potential,while PNP and OCP,with electron⁃withdrawing groups,exhibited low antiradical potential.The chemical indices calculations show that para⁃compounds and ortho⁃compounds had high antiradical ability.Moreover,phenol,ODB,MDB,and PDB possessed higher bond dissociation enthalpy(BDE)and lower adiabatic ionization potential(AIP)values compared with those of OCP and PNP.Medium effects,even in vacuo,were also taken into account to reveal the antiradical ability of phenolic compounds.

关 键 词：adiabatic ionization potential(AIP) antiradical potential bond dissociation enthalpy(BDE) density functional theory(DFT) Fukui indices phenolic compounds 

分 类 号：X11[环境科学与工程—环境科学]