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

Askhat N. Bimukhanov, Anuar Aldongarov, Thomas A. Schmedake

Eurasian journal of physics and functional materials, 2019

Full text Open access: Gold Metadata (CSL-JSON)

DOI 10.29317/ejpfm.2019030210

Data confidence 70 medium

How this score is calculated

It is built from checkable properties of the record itself: whether the article has a DOI, how many independent sources confirmed its data, whether the required fields are filled in, and how recent the latest confirmation is. Disagreement between sources and a missing identifier lower it. A value of 80 or above means the record was published without further checking; 60 to 79 means it is published at reduced confidence, with a manual check advisable. A record verified by an editor by hand is never pushed below 90 by a recalculation. This scores our data about the article, not the article itself.

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.