Characterization of synthetic oxomanganese complexes and the inorganic core of the O-2-evolving complex in photosystem - II: Evaluation of the DFT/B3LYP level of theory

E M Sproviero, J A Gascon, J P McEvoy, G W Brudvig, V S Batista

Research output: Contribution to journalLiterature reviewpeer-review

Original languageEnglish
Pages (from-to)786-800
Number of pages15
JournalJournal of inorganic biochemistry
Volume100
Issue number4
DOIs
Publication statusPublished - Apr 2006

Keywords

  • DFT/B3LYP
  • photosystem II
  • O-2-evolving complex
  • oxomanganese complex
  • exchange coupling
  • DENSITY-FUNCTIONAL THEORY
  • OXYGEN-EVOLVING COMPLEX
  • TRANSITION-METAL-COMPLEXES
  • O BOND FORMATION
  • PHOTOSYNTHETIC WATER OXIDATION
  • RAY-ABSORPTION SPECTROSCOPY
  • EXCHANGE-CORRELATION FUNCTIONALS
  • IRON-SULFUR CLUSTERS
  • MANGANESE CLUSTER
  • ELECTRONIC-STRUCTURE

Cite this