title: Regioselective electrophilic aromatic bromination: theoretical analysis and experimental verification.
abstract: Electrophilic aromatic bromination is the most common synthetic method used to prepare aryl bromides, which are very useful intermediates in organic synthesis. To understand the experimental results in electrophilic aromatic brominations, ab initio calculations are used here for a tentative analysis of the positional selectivity. The calculated results agree well with the corresponding experimental data, and the reliability of the resulting positional selectivity was verified by the corresponding experimental data.
authors.affiliation: School of Marine Science and Technology, Harbin Institute of Technology at Weihai, Weihai 264209, China.
authors.forename: Hui-Jing
authors.initials: HJ
authors.lastname: Li
authors.affiliation: School of Marine Science and Technology, Harbin Institute of Technology at Weihai, Weihai 264209, China. ycwu@iccas.ac.cn.
authors.forename: Yan-Chao
authors.initials: YC
authors.lastname: Wu
authors.affiliation: School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, Weihai 264209, China.
authors.forename: Jian-Hong
authors.initials: JH
authors.lastname: Dai
authors.affiliation: School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, Weihai 264209, China. sy@hitwh.edu.cn.
authors.forename: Yan
authors.initials: Y
authors.lastname: Song
authors.affiliation: Central Laboratory, College of Chemistry, and Computational Center for Molecular Science, Nankai University, Tianjin 300071, China.
authors.forename: Runjiao
authors.initials: R
authors.lastname: Cheng
authors.affiliation: Central Laboratory, College of Chemistry, and Computational Center for Molecular Science, Nankai University, Tianjin 300071, China.
authors.forename: Yuanyuan
authors.initials: Y
authors.lastname: Qiao
mesh_terms: D001965:Bromides / Q000737:chemistry*; D054879:Halogenation; D008956:Models, Chemical; D008958:Models, Molecular
chemical_list: D001965:Bromides