Abstract
Arylated-p-benzoquinone derivatives have been designed for strong optoelectronic properties by employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT). In this study, excitation energies, geometries of the ground state and excited state, dipole moment, and absorption spectra have been assessed using different DFT functionals like B3LYP, CAM-B3LYP, and ωB97XD with 6–31/G (d, p) basis set for broad understanding about structural properties at different functionals. CAM-B3LYP functional showed high resemblance with experimentally reported benzoquinone reference molecule. This study successfully predicted that designed compounds exhibits strong optoelectronic characteristics and provides an active tool for further designing and synthesize the strong UV active compounds with benzoquinone core unit.
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The authors acknowledge the resources provided for this computational study to Punjab Bio-Energy Institute (PBI), Jhang road, Faisalabad and Chemistry department, University of Agriculture, Faisalabad, Pakistan.
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The authors Adeela Kiran and Usman Ali are equally contributed for this research work.
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Kiran, A., Ali, U., Hussain, A. et al. Molecular designing of tetra-aryl-p-benzoquinones derivatives toward strong optical properties. Chem. Pap. 75, 6661–6671 (2021). https://doi.org/10.1007/s11696-021-01834-1
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DOI: https://doi.org/10.1007/s11696-021-01834-1