Structural Analysis of High-Spin States of S0-S4 at OEC Complex: A Theoretical Approach of Small Models

AUTOR(ES)

Castilho-Almeida, Eduardo W., Paschoal, Diego, Santos, Hélio F. dos, O'Malley, Patrick J., Almeida, Wagner B. de

FONTE

J. Braz. Chem. Soc.

DATA DE PUBLICAÇÃO

2017-02

RESUMO

S-states at oxygen evolving complex (OEC) are widely studied due to its large importance in photo-oxidation water process. The structural aspects involving S0, S1, S2, S3 and S4 states are still not solved theoretically. Particularly, spin states have been analyzed as an important aspect in S-state models. Seeking to obtain a relevant and simple model to cover high-spin (HS) S0-S4 states we develop a 55-57 atoms model. Through quantum chemical calculations we figured out that our interatomic distance parameters are in agreement with experimental and other theoretical reference values by ca. 10.0 and 3.5%, respectively, being also in good agreement with other theoretical models containing a large number of atoms. Our HS models presented expected oxidation states according to other data on literature for small theoretical models.

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