Record number :
69568
Title of article :
Charge transfers influence on the spin ground state of manganese and iron superoxide dismutases: a DFT study on a model of the reduced active site interacting with O2–
Author/Authors :
Carrasco، Rosa نويسنده , , Cano، Joan نويسنده , , Morgenstern-Badarau، Irène نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2003
Pages :
-435
From page :
436
To page :
0
Abstract :
From DFT and time-dependent DFT calculations on MnIISOD and FeIISOD active site models interacting with O2– we have determined that metalto-ligand charge transfers stabilise the S = 2 and S = 5/2 spin states as ground spin states for the [MnIISOD-O2–] and [FeIISOD-O2–] model complexes, respectively. These charge transfers are ruled by the electronic configuration of the metal ion, and they can be determinant in the catalysis reaction.
Keywords :
galaxies: Local Group , star: formation , galaxies: individual: LMC , galaxies: Magellanic Clouds , galaxies: ISM , galaxies: irregular
Journal title :
CHEMICAL COMMUNICATIONS - LETCHWORTH
Serial Year :
2003
Link To Document :
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