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 Title: A Gas Phase Investigation Of Cuoh(h2o)+ And Cu(ii) Oligoglycine Water Oxidation Catalysts Author(s): Marsh, Brett Contributor(s): Garand, Etienne; Zhou, Jia Subject(s): Mini-symposium: Beyond the Mass-to-Charge Ratio: Spectroscopic Probes of the Structures of Ions Abstract: The abundance of copper and copper compounds within the crust of the Earth and the well characterized coordination chemistry of copper species has led to investigation of copper as a catalyst for several different chemical reactions. Among the most notable of these has been the application of copper containing compounds to water oxidation. The chemistry used in this reaction has thus far been dominated by expensive materials containing the rare metals ruthenium or iridium. In this presentation we study several copper species which have attracted interest in this field including CuOH(\chem{H_2O})$_{n}$$^{+} clusters and Cu(II) oligoglycine complexes. We find that in the case of CuOH(\chem{H_2O})_{n}$$^{+}$ clusters that the undercoordinated CuOH(\chem{H_2O})$^{+}$ cluster has a strong affinity towards activating D$_{2}$ while the higher coordinated CuOH(\chem{H_2O})$_{2}$$^{+} and CuOH(\chem{H_2O})_{3}$$^{+}$ clusters show no propensity for the activation of D$_{2}$. In the case of the Cu(II) oligoglycine complexes we find that the charge environment strongly affects the diagnostic CO stretch frequencies, creating a clear spectroscopic fingerprint for assessing the charge and interactions within these systems. Despite the small size (6-12 atoms) of the CuOH(\chem{H_2O})$_{n}$$^{+}$ clusters electronic structure methods including DFT and MP2 give poor agreement with the experimental results while DFT calculations on the relatively large Cu(II) oligoglycine species show excellent agreement with experiment. Issue Date: 2014-06-17 Publisher: International Symposium on Molecular Spectroscopy Citation Info: Marsh, B.; Garand, E.; Zhou, J. A GAS PHASE INVESTIGATION OF CuOH(H2O)+ AND Cu(II) OLIGOGLYCINE WATER OXIDATION CATALYSTS. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.TG13 Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/50916 DOI: https://doi.org/10.15278/isms.2014.TG13 Rights Information: Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/ Date Available in IDEALS: 2014-09-172015-04-14
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