ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Molecular designing of tetra-aryl-p-benzoquinones derivatives toward strong optical properties

Adeela Kiran, Usman Ali, Amjad Hussain, Hafiz Muhammad Rizwan Ahmad, Faheem Abbas, Tarique Ahmed Memon, and Abid Hussain

Department of Chemistry, University of Agriculture, Faisalabad, Pakistan

E-mail: usmanqureshi@iccas.ac.cn

Received: 6 May 2021  Accepted: 16 August 2021

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.

Keywords: Arylated p-benzoquinone; Density functional theory; Geometry optimization; UV/visible spectra; Density of states

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-021-01834-1

Chemical Papers 75 (12) 6661–6671 (2021)