Broken symmetry density functional study of biomimetic models for Purple Acid Phosphatases of the type Fe(III)-M(II) (MÂ =Â Fe, Cu, Ni, Co and Mn)

Article ID	Journal	Published Year	Pages	File Type
5394958	Computational and Theoretical Chemistry	2012	7 Pages	PDF

Abstract

âº Fe(III)-M(II) (MÂ =Â Fe, Cu, Ni, Co and Mn) biomimetic compounds for PAP. âº DFT broken symmetry formalism predicts weak antiferromagnetic coupling. âº Correlation with M(II)-bridge distance. âº TPSSh functional predicts accurate magnetic coupling constants. âº All complexes show one magnetic exchange Ï/Ï pathway.

Keywords

Magnetic coupling constant Broken symmetry Mixed valence complexes Density functional theory

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Broken symmetry density functional study of biomimetic models for Purple Acid Phosphatases of the type Fe(III)-M(II) (MÂ =Â Fe, Cu, Ni, Co and Mn)

Authors

Dalva E.C. Ferreira, Wagner B. De Almeida, Ademir Neves, Willian R. Rocha,