期刊
CHEMOSPHERE
卷 138, 期 -, 页码 233-238出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.chemosphere.2015.06.006
关键词
Semiquinone radicals; Hg(II); EPR spectroscopy; DFT calculations
资金
- National Science Centre (NCN) funds [DEC-2011/03/B/ST5/01742]
- Polish Ministry of Science and Higher Education for the Faculty of Chemistry at Wroclaw University
- Wroclaw Centre for Networking and Supercomputing [47]
The ability of various natural phenols to form Hg(II)-semiquinone complexes was tested in the pH range of 2.8-12. EPR experiments performed at 9.6 and 34 GHz (the X- and Q-band, respectively) revealed that the complexes formed at low and high pH values exhibit a significant dissimilarity between their g-matrices (g-tensors), strongly suggesting that the complexes differ structurally. Our previous investigation on the low pH complex (Chemosphere 2015, 119, 479-484) had shown the Hg(II) ion to be tetracoordinated by two ligands, one of the ligands being monoprotonated with the unpaired electron mainly located on it. In order to reveal the molecular structure of the high pH form a DFT-based theoretical analysis was carried out in this work. For all the optimized model structures the g-matrices were computed and compared with their experimental counterparts. Good agreement was observed only if the geometry of the model Hg(II) complex was planar and the coordination sphere was composed of one fully deprotonated radical ligand and hydroxyl anions. (C) 2015 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据