Paramagnetic complexes of magnesium as mediators in enzymatic ATP synthesis: DFT calculations of magnetic parameters

被引：11

作者：

Buchachenko, A. L. ^{[1
]}

Shchegoleva, L. N. ^{[2
]}

Breslavskaya, N. N. ^{[3
]}

机构：

[1] Russian Acad Sci, NN Semenov Chem Phys Inst, Moscow 119991, Russia

[2] Russian Acad Sci, NN Vorozhtzov Inst Organ Chem, Siberian Dept, Novosibirsk 630090, Russia

[3] Russian Acad Sci, NS Kurnakov Gen & Inorgan Chem Inst, Moscow 119991, Russia

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 483卷 / 1-3期

关键词：

GTO BASIS-SETS; ISOTOPE;

D O I：

10.1016/j.cplett.2009.10.044

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：

Magnetic parameters (g-factors, hyperfine coupling constants a(Mg-25) and a(P-31)) of paramagnetic pyrophosphate and hydrate magnesium complexes, which model those in catalytic site of the ATP synthesizing enzymes, are calculated. Both g-factors and HFC constants a(P-31) of the paramagnetic pyrophosphate magnesium complexes are identical to those of the pyrophosphate radical. It demonstrates that namely terminal PO3 group of the liganded ADP in the complex Mg2+(ADP)(3) donates electron to the Mg(H2O)(n)(2+) ion in the primary reaction of the ion-radical mechanism of enzymatic ATP synthesis. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：77 / 80

页数：4

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