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Electronic and molecular structures of [(X)mMn(μ-oxo)2Mn(Y)n]q+ (X, Y = H2O, OH and O), which are Mn cluster models at catalytic sites of OEC, were studied by broken-symmetry unrestricted B3LYP method. Two paths from the S0 to S3 states of Kok cycle were investigated. One is a path starting from [Mn(II) (μ-oxo)2Mn(III)] at the S0 state, and another is from [Mn(III) (μ-oxo)2Mn(III)] at the S0. Results found in this study are summarized as, 1) In [Mn(II), Mn(III)], it is not possible that H2O molecules coordinate to the Mn atoms with retaining the octahedral configuration. 2) The OH¯ anion selectively coordinates to Mn(IV) rather than Mn(III). 3) When the oxo atom directly bind to the Mn atom, the Mn atom must be a Mn(IV). From these results, the catalytic mechanism for four-electron oxidation of two H2O molecules in OEC is proposed. 1) The Mn4(II, III, IV, IV) at S0 is ruled out. 2) For Mn4(III, III, IV, IV) at S1, the Mn atom coordinated by OH¯ anion is a Mn(IV) not Mn(III). 3) Only Mn(III) ion which is coordinated by a H2O molecule at S0 plays crucial roles for the oxidation

journal of biophysical chemistry

A B3LYP study on electronic structures of [(X)&amp;lt;sub&amp;gt;m&amp;lt;/sub&amp;gt;Mn(&amp;lt;i&amp;gt;μ&amp;lt;/i&amp;gt;-oxo)&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;Mn(Y)&amp;lt;sub&amp;gt;n&amp;lt;/sub&amp;gt;]&amp;lt;sup&amp;gt;&amp;lt;i&amp;gt;q&amp;lt;/i&amp;gt;+&amp;lt;/sup&amp;gt; (X, Y = H&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;O, OH and O) as a Mn cluster model of OEC