a theoretical study on reductive debromination of polybrominated diphenyl ethers理论研究还原脱溴苯醚.pdfVIP

Int. J. Mol. Sci. 2012, 13, 9332-9342; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article A Theoretical Study on Reductive Debromination of Polybrominated Diphenyl Ethers Ji-Wei Hu 1,*, Yuan Zhuang 2, Jin Luo 1, Xiong-Hui Wei 3 and Xian-Fei Huang 1 1 Guizhou Provincial Key Laboratory for Information System of Mountainous Areas and Protection of Ecological Environment, Guizhou Normal University, Guiyang 550001, China; E-Mails: luojin@ (J.L.); hxfswjs@ (X.-F.H.) 2 Department of Civil and Environmental Engineering, Stanford University, Stanford, CA 94305, USA; E-Mail: zhuangy@ 3 Department of Applied Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China; E-Mail: xhwei@ * Author to whom correspondence should be addressed; E-Mails: jiweihu@ or jwhu@; Tel.: +86- 851-6700996; Fax: +86-851-6702710. Received: 24 May 2012; in revised form: 8 July 2012 / Accepted: 18 July 2012 / Published: 24 July 2012 Abstract: Recent progress has been made in the reductive debromination of polybrominated diphenyl ethers (PBDEs) by nanoscale zero-valent iron (nZVI). To better understand the mechanism of this reaction, seven selected BDE congeners and their anions were investigated at the density functional theory (DFT) level using four different methods, including B3LYP/6-31G(d), B3LYP/6-31+G(d), B3LYP/6-31G(d,p) and B3LYP/6-311G(d