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Talk- Konstantinos Vogiatzis (Guest speaker)

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  • cmb seminar
When Apr 30, 2018
from 11:00 AM to 12:30 PM
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Computational studies of biomimetic active sites with strongly correlated methods

 

Konstantinos D. Vogiatzis

Department of Chemistry, University of Tennessee, Knoxville, TN 37996

 

A synthetic route that has successfully applied in functional materials is the introduction of reactive species inside porous materials that mimic the nuclearity and reactivity of active sites of enzymatic analogues, such as the heme, non-heme, and methane monooxygenase enzymes. Metal-organic frameworks (MOFs) and zeolites are porous materials that can offer advantageous coordination environments for the formation of such highly reactive species. Typically, the electronic structure of these active sites cannot be described by one electronic configuration and the application of multiconfigurational, strongly-correlated methods is mandatory. Our studies are focused on three different active sites: Fe(IV)-oxo intermediate formed inside the pores of MOFs for C-H activation [1,2], Fe- and Mn-porphyrin sites for the activation of O2, and a unique [Cu3O3]2+ ring intermediate deposited on the mordenite zeolite [3], that was reported to catalyze the oxidation of methane to methanol. These new insights aid to the construction of a theoretical framework for the design of novel catalysts for energetically less demanding industrial processes, such as the oxyfunctionalization of natural gas. Finally, recent progress on the quantum chemical methods applied on these systems [4] and novel methodologies that combine electronic structure theory and machine learning will be presented.

 

[1] P. Verma, K. D. Vogiatzis, N Planas, J. Borycz, D. J. Xiao, J. R. Long, L. Gagliardi, D. G. Truhlar, J. Am. Chem. Soc., 2015, 137, 5770.

[2] K. D. Vogiatzis, E. Haldoupis, D. J. Xiao, J. R. Long, J. I. Siepmann, L. Gagliardi, J. Phys. Chem. C, 2016, 120, 18707.

[3] K. D. Vogiatzis, G. Li, E. J.M. Hensen, L. Gagliardi, E. A. Pidko, J. Phys. Chem. C, 2017, 121, 22295.

[4] K. D. Vogiatzis, D. Ma, J. Olsen, L. Gagliardi, W. de Jong, J. Chem. Phys. 2017, 147, 184111.

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