Insights into PSII's S₃Y_Z^• State: An Electronic and Magnetic Analysis.

ABSTRACT: Using BS-DFT (broken-symmetry density functional theory), the electronic and magnetic properties of the S₃Y_Z^• state of photosystem II were investigated and compared to those of the S₃ state. While the O5 oxo-O6 hydroxo species presents little difference between the two states, a previously identified [O5O6]^3- exhibits reduced stabilization of the O5-O6 shared spin. This species is shown to have some coupling with the Y_Z^• center through Mn₁ and O6. Similarly, a peroxo species is found to exhibit significant exchange couplings between the Y_Z^• center and the Mn cluster through Mn₁. Mechanistic changes in O-O bond formation in S₃Y_Z^• are highl

SUBMITTER: Rummel F 

PROVIDER: S-EPMC10801681 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature