TY - JOUR
T1 - A Reappraisal of the S2 State of Nature’s Water Oxidizing Complex in Its Low and High Spin Forms
AU - Barchenko, Maxim
AU - O’Malley, Patrick J.
PY - 2024/6/6
Y1 - 2024/6/6
N2 - Density functional theory calculated
14N hyperfine couplings are obtained for the Mn1 ligated π-N of residue His332 of the photosystem 2 water oxidizing complex. An open cubane, O4H, model closely matches the experimental coupling obtained for the high spin S = 5/2 form of the S
2 state, supporting an open cubane structure for this state. We also investigate the unusual geometric features for the S
2 state obtained by X-ray free electron laser structure determinations and rationalize it as an equilibrium occurring at room temperature between W1/O4 deprotonated and protonated forms of the open cubane structure.
AB - Density functional theory calculated
14N hyperfine couplings are obtained for the Mn1 ligated π-N of residue His332 of the photosystem 2 water oxidizing complex. An open cubane, O4H, model closely matches the experimental coupling obtained for the high spin S = 5/2 form of the S
2 state, supporting an open cubane structure for this state. We also investigate the unusual geometric features for the S
2 state obtained by X-ray free electron laser structure determinations and rationalize it as an equilibrium occurring at room temperature between W1/O4 deprotonated and protonated forms of the open cubane structure.
UR - https://www.scopus.com/pages/publications/85194457141
U2 - 10.1021/acs.jpclett.4c00997
DO - 10.1021/acs.jpclett.4c00997
M3 - Article
C2 - 38804862
SN - 1948-7185
VL - 15
SP - 5883
EP - 5886
JO - The journal of physical chemistry letters
JF - The journal of physical chemistry letters
IS - 22
ER -