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

被引：13

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

共 34 条

[1] ABUNDANCES OF THE ELEMENTS - METEORITIC AND SOLAR [J].

ANDERS, E ;

GREVESSE, N .

GEOCHIMICA ET COSMOCHIMICA ACTA, 1989, 53 (01) :197-214

[2]

[Anonymous], 2007, Journal of Chemistry

[3] Structural dependencies of interresidue scalar coupling h3JNC, and donor 1H chemical shifts in the hydrogen bonding regions of proteins [J].

Barfield, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (15) :4158-4168

[4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[5]

Bernard M.K., 2012, ARKIVOC, V8, P1

[6] Metal-organic interaction probed by First Principles STM simulations [J].

Bocquet, Marie-Laure ;

Wang, Bin .

PROGRESS IN SURFACE SCIENCE, 2010, 85 (9-12) :435-459

[7] Fast evaluation of geometries and properties of excited molecules in solution: A Tamm-Dancoff model with application to 4-dimethylaminobenzonitrile [J].

Cammi, R ;

Mennucci, B ;

Tomasi, J .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (23) :5631-5637

[8]

Davidson Norman., 1962, STAT MECH

[9] Theoretical studies on the mechanism of C-P bond cleavage of a model α-aminophosphonate in acidic condition [J].

Doskocz, Marek ;

Roszak, Szczepan ;

Majumdar, D. ;

Doskocz, Jacek ;

Gancarz, Roman ;

Leszczynski, Jerzy .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (10) :2077-2081

[10] NMR and ab initio studies of Mg2+, Ca2+, Zn2+, Cu2+ alizarin complexes [J].

Doskocz, Marek ;

Kubas, Karolina ;

Frackowiak, Anna ;

Gancarz, Roman .

POLYHEDRON, 2009, 28 (11) :2201-2205

← 1 2 3 4 →