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

• Autor(a) principal: Castilho-Almeida,Eduardo W.
• Data de Publicação: 2017
• Outros Autores: Paschoal,Diego, Santos,Hélio F. dos, O'Malley,Patrick J., Almeida,Wagner B. de
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Journal of the Brazilian Chemical Society (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532017000200242
• topic: OEC complex; photo-oxidation; S-states; structural analysis; theoretical model

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.