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

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 ,

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.

Recommended Citation

Bimukhanov, A. N.; Aldongarov, A. A.; and Schmedake, T. A. (2019) "DFT calculation of optical properties of new neutral hexacoordinated Si(bzimpy) 2 complexes," Eurasian Journal of Physics and Functional Materials: Vol. 3: No. 2, Article 10.
DOI: https://doi.org/10.29317/ejpfm.2019030210

First Page

183

Last Page

190

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