Effects of auxiliary substituents on optical properties of bipyridyl platinum (II) bisstilbenylacetylide complexes: DFT study.
Absorption spectra of number of bipyridyl platinum (II) bisstilbenylacetylide complexes with different possible auxiliary substituents are studied using the density functional theory (DFT) and linear response time-dependent DFT (TD-DFT). A strong electron donating group at the stilbenylacetylide ligands, such as N[(Ph).sub.2], destabilize the highest occupied molecular orbital that is mostly localized on stilbenylacetylides. Simultaneous attachment of withdrawing groups to bipyridine leads to strong stabilization of the lowest occupied molecular orbital localized on bipyridine. This results in red-shifted and well separated charge transfer peak from the main [pi],[[pi].sup.*] band. This lowest energy transitions are dominated by ligand-to-ligand charge transfer (LLCT) with some admixture of metal-to-ligand charge transfer (MLCT) and exhibit much smaller oscillator strength as compared to the main band. Wide and lower-intensive red shifted charge-transfer peak that is well separated from a main [pi],[[pi].sup.*] band promises enhanced non-linear properties in these molecules, which we examine by calculating transit absorption.
Mohammed A. Jabed *, Svetlana Kilina
Department of Chemistry and Biochemistry, North Dakota State University, Fargo, ND 58108-6050
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|Title Annotation:||Poster Communications; density functional theory|
|Author:||Jabed, Mohammed A.; Kilina, Svetlana|
|Publication:||Proceedings of the North Dakota Academy of Science|
|Date:||Apr 1, 2015|
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