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- W2898989847 abstract "Band-gap (Eg) of a material is an important criterion for application in opto-electronic (O-E) devices.1,2 Both low- and high Eg materials are useful and being synthesized by chemists via core structure modification, functional group variation and metal incorporation.3,4 We present herein computational study on the impact of incorporation of a Re(I) side-chain in 2,2’-bipyridine based Pt(II) di-ynes and poly-ynes. The density functional theory (DFT) calculation shows that the incorporation Cl(CO)3Re(I) as pendant functionality in 2,2’-bipyridine-based main-chain Pt(II) di- ynes and poly-ynes significantly reduce the Eg of the materials. Furthermore, to assess the role of positional isomerism, we compare the electronic structure and properties of 5,5’-and 6,6’- disubstituted 2,2’-bipyridine incorporated homo- and hetero-bimetallic diynes and poly-ynes . We find that the coordination of ReCO3 Cl moiety to Pt(II) di-yne introduces new Re(I)-localized highest occupied molecular orbital (HOMO) and the lowers the Eg by around 0.7 eV. Furthermore, our experimental results reveal that 5,5’-disubstituted 2,2’-bipyridine-based hetero-bimetallic di- ynes and polyynes are better materials for future O-E device applications." @default.
- W2898989847 created "2018-11-09" @default.
- W2898989847 creator A5014449071 @default.
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- W2898989847 date "2018-02-27" @default.
- W2898989847 modified "2023-09-27" @default.
- W2898989847 title "Tuning the Band-gap of Pt(II) Di-ynes and Poly-ynes by Incorporating Cl(CO)3Re(I) side-chain" @default.
- W2898989847 doi "https://doi.org/10.29167/a1i1p45" @default.
- W2898989847 hasPublicationYear "2018" @default.
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