Density Functional Theory Studies on the Structures and Water-Exchange Reactions of Aqueous AI(III)-Oxaiate Complexes

Xiaoyan Jin; Yu Yan; Wenjing Shi

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Density Functional Theory Studies on the Structures and Water-Exchange Reactions of Aqueous AI(III)-Oxaiate Complexes

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The structures and water-exchange reactions of aqueous aluminum-oxalate complexes are investigated using density functional theory. The present work includes (1) The structures of Al(C2O4)(H2O)4~+ and Al(C2O4)2(H2O)_2~- were optimized at the level of B3LYP/6-311+G(d,p). The geometries obtained suggest that the Al—OH2 bond lengths trans to C2O_4~(2-) ligand in Al(C2O4)(H2O)_4~+ are much longer than the Al—OH2 bond lengths cis to C2O_4~(2-). For Al(C2O4)2(H2O)_2~_, the close energies between cis and trans isomers imply the coexistence in aqueous solution. The Al NMR and C NMR chemical shifts computed with the consideration of sufficient solvent effect using HF GIAO method and 6-311+G(d,p) basis set are in agreement with the experimental values available, indicating the appropriateness of the applied models; (2) The water-exchange reactions of Al(III)—oxalate complexes were simulated at the same computational level. The results show that water exchange proceeds via dissociative pathway and the activation energy barriers are sensitive to the solvent effect. The energy barriers obtained indicate that the coordinated H2O cis to C2O_4~(2-) in Al(C2O4)(H2O)_4~+ is more labile than trans H2O. The water-exchange rate constants (k_(ex)) of trans- and cis-Al(C2O4)2(H2O)_2~- were estimated by four methods and their respective characteristics were explored; (3) The significance of the study on the aqueous aluminum-oxalate complexes to environmental chemistry is discussed. The influences of ubiquitous organic ligands in environment on aluminum chemistry behavior can be elucidated by extending this study to a series of Al(III)—organic system.

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《Environmental Science & Technology: ES&T》 |2011年第23期|10082-10090|共9页
作者
Xiaoyan Jin; Yu Yan; Wenjing Shi;
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作者单位

School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China & Key Laboratory of MOE for Life Science, Nanjing University, Nanjing 210093, China;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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正文语种英语
中图分类环境科学、安全科学;
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Density Functional Theory Studies on the Structures and Water-Exchange Reactions of Aqueous AI(III)-Oxaiate Complexes

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