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

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

Journal

Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448

Output data

Year: 2009, Volume: 483, Number: 1-3, Pages: 77-80 Pages count : 4 DOI: 10.1016/j.cplett.2009.10.044

Authors

Buchachenko A.L. ¹ , Shchegoleva L.N. ² , Breslavskaya N.N. ³

Affiliations

1	N.N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, 119991 Moscow, Russian Federation
2	N.N. Vorozhtzov Institute of Organic Chemistry, Siberian Department of the Russian Academy of Sciences, 630090 Novosibirsk, Russian Federation
3	N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation

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.

Buchachenko A.L. , Shchegoleva L.N. , Breslavskaya N.N.
Paramagnetic complexes of magnesium as mediators in enzymatic ATP synthesis: DFT calculations of magnetic parameters
Chemical Physics Letters. 2009. V.483. N1-3. P.77-80. DOI: 10.1016/j.cplett.2009.10.044 WOS Scopus РИНЦ

Published print:

Nov 1, 2009

Web of science	WOS:000271758000014
Scopus	2-s2.0-72049093972
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