Smith, Sarah JRiley, Mark JNoble, Christopher J.Hanson, GraemeStranger, RobertJayaratne, ViduraCavigliasso, GermanSchenk, GerhardGahan, Lawrence2015-12-100020-1669http://hdl.handle.net/1885/57764The binuclear heterovalent manganese model complex [Mn(II)Mn(III)(L1 )(OAc)2] CIO4-H2O (H2L1 = 2-(((3-((bis(pyrldin-2-ylmethyl)amino)methyl)-2-hydroxy-5-methylbenzyl) (pyridin-2-ylmethyl)amino)-methyl)phenol) has been prepared and studied structurally, spectroscopically, and computationally. The magnetic and electronic properties of the complex have been related to its structure. The complex is weakly antiferromagnetically coupled (J ∼ -5 cm-1, H = -2J S1 • S2) and the electron paramagnetic resonance (EPR) and magnetic circular dichroism (MCD) spectra identify the Jahn-Teller distortion of the Mn(III) center as predominantly a tetragonal compression, with a significant rhombic component. Electronic structure calculations using density functional theory have confirmed the conclusions derived from the experimental Investigations. In contrast to isostructural M(II)Fe(III) complexes (M = Fe, Mn, Zn, Ni), the Mn(II)Mn(III) system is afunctional possessing both catalase and hydrolase activities, and only one catalytically relevant pKa (= 8.2) is detected. Mechanistic Implications are discussed.Keywords: acid phosphatase; acid phosphatase tartrate resistant isoenzyme; glycoprotein; manganese; article; biological model; catalysis; chemical structure; chemistry; magnetism; X ray crystallography; Acid Phosphatase; Catalysis; Crystallography, X-Ray; Glycoprot200910.1021/ic90050862016-02-24