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DFT calculation of optical properties of new neutral hexacoordinated Si(bzimpy) 2 complexes

https://doi.org/10.29317/ejpfm.2019030210

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Abstract

We consider optical properties of 4 neutral hexacoordinated Si(bzimpy) 2 complexes, containing the 2,6- bis(benzimidazol-2 ′ -yl)pyridineligandusingDFTmethod. Thegeometricalparametersoftheoptimized cluster structures, the electronic absorption spectrum, and the molecular orbitals of the structures under consideration are discussed. The effect of addition of the substituents ligands to the of Si(bzimpy) 2 compound is considered. We found that succesive addition of substituents shifts HOMO and LUMO to higher values. The manipulation may provide desirable optical properties of the material.

About the Authors

A. N. Bimukhanov
L.N. Gumilyov Eurasian National University
Kazakhstan


A. A. Aldongarov
L.N. Gumilyov Eurasian National University
Kazakhstan


T. A. Schmedake
The University of North Carolina at Charlotte
United States


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Review

For citations:


Bimukhanov A.N., Aldongarov A.A., Schmedake T.A. DFT calculation of optical properties of new neutral hexacoordinated Si(bzimpy) 2 complexes. Eurasian Journal of Physics and Functional Materials. 2019;3(2):183-190. https://doi.org/10.29317/ejpfm.2019030210

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ISSN 2522-9869 (Print)
ISSN 2616-8537 (Online)