Interactions between indazole derivative and magnesium cations - NMR investigations and theoretical calculations

被引：14

作者：

Kujawski, Jacek ^{[1
]}

Doskocz, Marek ^{[2
,3
]}

Popielarska, Hanna ^{[1
]}

Myka, Anna ^{[1
]}

Drabinska, Beata ^{[1
]}

Kruk, Joanna ^{[1
]}

Bernard, Marek K. ^{[1
]}

机构：

[1] Poznan Univ Med Sci, Fac Pharm, Dept Organ Chem, PL-60780 Poznan, Poland

[2] Fdn Dev Sci & Business Med & Exact Sci Area, PL-54206 Wroclaw, Poland

[3] RootInnovat Sp Z Oo, PL-50016 Wroclaw, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2013年 / 1047卷

关键词：

Indazole derivatives; Magnesium cation complexation; NMR spectroscopy; DFT calculations; SPIN COUPLING-CONSTANTS; MODEL; GEOMETRIES; HYDROGEN; BASES;

D O I：

10.1016/j.molstruc.2013.05.011

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The paper describes a new NMR approach for the determination of interaction sites between a heterocyclic ligand, like indazole, and magnesium ions. The method is based on the comparison of chemical shifts of indazole derivative before and after complexation with magnesium salt and is supported by DFT (B3LYP/6-31G(d,p) level of theory, solvent model PCM, IGLO-II basis set) theoretical calculations. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：292 / 301

页数：10

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