NMR and ab initio studies of Mg2+, Ca2+, Zn2+, Cu2+ alizarin complexes

被引：33
|
作者：
Doskocz, Marek [1 ,2 ,3 ]
Kubas, Karolina [4 ]
Frackowiak, Anna [4 ]
Gancarz, Roman [4 ]
机构：
[1] Silesian Piasts Univ Med Wroclaw, Chair Toxicol, PL-50417 Wroclaw, Poland
[2] Silesian Piasts Univ Med Wroclaw, Dept Toxicol, PL-50417 Wroclaw, Poland
[3] Wroclaw Univ Technol, Dept Bioorgan Chem, Fac Chem, PL-50370 Wroclaw, Poland
[4] Wroclaw Univ Technol, Dept Med Chem & Microbiol, Fac Chem, PL-50370 Wroclaw, Poland
来源：
POLYHEDRON | 2009年 / 28卷 / 11期
关键词：
Metal; Alizarin; Complexation; NMR; DFT; SPIN COUPLING-CONSTANTS;
D O I：
10.1016/j.poly.2009.01.046
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Complexation of Mg2+, Ca2+, Zn2+ and Cu2+ with alizarin, characterized by NMR and theoretical studies (DFT, B3LYP/6-31G(d,p) PCM and NMR GIAO B3LYP/IGLOIII). indicated that the metal ion is attached to two hydroxyl groups in a bidentate mode. The alternative complexation in the bidentate mode, with only one hydroxyl group and a carbonyl oxygen, is less possible as it has a higher energy. (C) 2009 Elsevier Ltd. All rights reserved.
引用
收藏
页码：2201 / 2205
页数：5
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