Density Functional Theory Study of Marine Polybrominated Diphenyl Ethers in Anaerobic Degradation  

作　　者：XU Xiang MAN Miaomiao SUN Qinxing LIU Qingzhi WU Kechen YANG Dengfeng 

机构地区：[1]College of Chemistry and Pharmaceutical Sciences,Qingdao Agricultural University,Qingdao 266109,China [2]Fujian Key Laboratory of Functional Marine Sensing Materials,Minjiang University,Fuzhou 350108,China

出　　处：《Journal of Ocean University of China》2023年第5期1353-1360,共8页中国海洋大学学报（英文版）

基　　金：the National Natural Science Foundation of China(Nos.41406090,42176045);the Science Foundation of Qingdao Agricultural University(No.631302);the Fujian Key Laboratory of Functional Marine Sensing Materials,Minjiang University(No.MJUKF-FMSM202102);the Natural Science Foundation of Shandong Province(Nos.ZR2019 MB020,ZR2020MB119)。

摘　　要：Polybrominated diphenyl ethers(PBDEs)are a kind of serious pollutants in the ocean.Biodegradation is considered as an economical and safe way for PBDEs removal and reductive debromination dominates the initial pathway of anaerobic degradation.On the basis of experimental study,Octa-BDE 197,Hepta-BDE 183,Hexa-BDE 153,Penta-BDE 99 and Tetra-BDE 47 were selected as the initial degradation objects,and their debromination degradation were studied using density functional theory.The structures were optimized by Gaussian 09 program.Furthermore,the molecular orbitals and charge distribution were analyzed.All C-Br bond dissociation energies at different positions including ortho,meta and para bromine atoms were calculated and the sequence of debromination was obtained.There is a close relationship between molecular structure,charge,molecular orbital and C-Br bond.All PBDEs exhibited similar debromination pathways with preferential removal of meta and para bromines.

关 键 词：polybrominated diphenyl ethers reductive debromination anaerobic degradation density functional theory bond dissociation energies 

分 类 号：X55[环境科学与工程—环境工程]