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Minimum energy spin crossings for an O–O bond formation reaction
Department of Physics, AlbaNova University Center, Stockholm University.
2005 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 401, no 4-6, 347-351 p.Article in journal (Refereed) Published
Abstract [en]

The O-O bond formation reaction in the synthetic O-2, formation catalyst, [(terpy)((HO)-O-2)Mn-IV(mu-O)(2)Mn-III(H2O)(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 MnIII-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.

Place, publisher, year, edition, pages
2005. Vol. 401, no 4-6, 347-351 p.
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-145469DOI: 10.1016/j.cplett.2004.11.068OAI: oai:DiVA.org:uu-145469DiVA: diva2:396509
Available from: 2011-02-10 Created: 2011-02-09 Last updated: 2016-04-22

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Lundberg, Marcus
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