AP09058000 «Study on the catalytic mechanism and properties of materials for water-splitting in natural and artificial photosynthesis»

The relevance of the project.

Nowadays the most interesting and more than others mimicking the structural and spectroscopic properties of OEC is the synthetic complex [Mn4CaO4 (ButCO2)8(ButCO2H)2 (py)], obtained by the group of Professor Zhang [14]. The metal cluster of this synthetic complex most accurately reflects the topology and electronic structure of OEC and has Mn4 bonded to CaMnO3 by a cuboid (Fig. 4). We will study the difference vibrational spectra in S2-S1 states of Kok-Joliot cycle, the influence of such properties as the metal oxidation state, its coordination number, types of ligands, the Jahn-Teller effect and the direction of its axis on the characteristic vibration frequencies of carboxyl groups and Mn-O vibrations will be investigated. This project aims to understand the mechanism of water splitting, which can contribute to the complete modeling of catalytic reactions in natural and artificial complexes, as well as lead to the design and development of sustainable artificial photosynthesis devices and solar fuel systems.

The main objective of the project:

The aim of the present research is to study the properties of materials and to clarify the atomistic principles of the catalytic process of water splitting in natural and artificial photosynthesis. The objects of research are the oxygen-evolving complex (OEC) of Photosystem II (PS II), synthetic complexes for artificial photosynthesis.

Expected results

1. Analysis of vubrational spectra of synthetic complexes. Calculation of magnetic susceptibility of studied materials. Analysis of its temperature dependence. The constants of spin-orbit interactions of multivalent metal systems.

2. Analysis of vibrational spectra of oxygen-evolving complex (OEC). in S1-S4 states. Calculations of EPR parameters of synthetic complexes and their interpretation. Analysis of magnetic properties calculations of complexes.

3. Analysis of carboxyl group and Mn-O vibrational frequencies from the range of parameters. Relationship between electron structure/ligand topology and spectroscopic properties of the catalysts with transition metals.

4. Protonated structure of OEC without the manganese cluster. The structures of OEC in the intermediate states S1-S4. The process of O-O bond formation.

Achieved results:

The spectroscopic properties of synthetic complexes have been studied. - formalized paraphraseWork has been carried out to obtain and identify the vibrational spectra of synthetic materials by new methods of decomposition of the trajectory of molecular dynamics (MD). An analysis of the vibrational spectra of synthetic complexes has been obtained. - formalized paraphraseThe values of the magnetic susceptibility of the studied materials were determined. An analysis of the dependence on temperature was carried out. - formalized paraphraseThe parameters of the spin-orbit interaction of synthetic complexes with transition metals have been determined. - formalized paraphraseAn analysis of the vibrational spectra of WOCs in various states of the Coca cycle S1-S4 was obtained. - formalized paraphraseA study was conducted of the EPR spectra of synthetic complexes in the S1-S4 states of the Coca cycle. Calculations of the EPR parameters of signals from synthetic complexes and their interpretation are obtained.

Names and surnames of the members of the research group with their identifiers:

  1. Tychengulova Aliya Zhanatkyzy - scientific supervisor
  2. Bakranov Nurlan Bolatovich - senior researcher
  3. Baurzhan Akerke Baurzhankyzy - researcher
  4. Katpayeva Karakoz Abdiseitova - senior researcher
  5. Kim Elena Radikovna - researcher
  6. Ibragimova Saltanat Myltykbayevna - engineer

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