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Minimum energy spin crossings for an O–O bond formation reaction

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
401
Identifiers
DOI: 10.1016/j.cplett.2004.11.068

Abstract

Abstract The O–O bond formation reaction in the synthetic O 2 formation catalyst, [(terpy)(H 2O)Mn IV(μ-O) 2Mn III(H 2O)(terpy)] 3+ (terpy = 2,2′:6,2″-terpyridine), goes through a transition between two spin surfaces. Using DFT with the B3LYP functional, three different minimum energy crossing points have been located for this redox reaction. The system is predicted to perform the spin crossing close to (+0.1 kcal/mol) the low-spin Mn III-OOH product and this transition does not significantly affect the kinetics. The location of spin crossings in this system is relevant for discussions of O–O bond formation in the oxygen evolving complex of photosystem II.

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