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D. Katariya

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Open access Sep 2026

A TD-DFT investigation of the electronic optical and structural properties of tetracyanoethylene oxide for organic optoelectronic applications

The optical and electronic properties of Tetracyanoethylene oxide (TCNEO) were studied using DFT and TD-DFT methods to evaluate its potential for optoelectronic applications. Frontier molecular orbitals analyzed at the CAM-B3LYP/def2-TZVP level showed HOMO and LUMO energies of − 4.414 eV and − 1.551 eV, respectively, w...

B. Kataria, D. Katariya, J. Markna · 0 citations

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