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

dc.contributor.author	Bimukhanov, A.N.
dc.contributor.author	Aldongarov, A.A.
dc.contributor.author	Schmedake, T.A.
dc.date.accessioned	2024-12-26T10:27:45Z
dc.date.available	2024-12-26T10:27:45Z
dc.date.issued	2019
dc.identifier.issn	2522-9869
dc.identifier.other	DOI: 10.29317/ejpfm.2019030210
dc.identifier.uri	http://rep.enu.kz/handle/enu/20466
dc.description.abstract	We consider optical properties of 4 neutral hexacoordinated Si(bzimpy) 2 complexes, containing the 2,6- bis(benzimidazol-2 ′ -yl) pyridine ligand using DFT method. The geometrical parameters of the optimized 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.	ru
dc.language.iso	en	ru
dc.publisher	Eurasian Journal of Physics and Functional Materials	ru
dc.relation.ispartofseries	3(2), 183-190;
dc.subject	DFT	ru
dc.subject	silicon hexacoordinated complexes	ru
dc.subject	electronic absorption spectrum	ru
dc.title	DFT calculation of optical properties of new neutral hexacoordinated Si(bzimpy)2 complexes	ru
dc.type	Article	ru