Computational study of non-linear optical and electrical properties of 1,3-dinitropyrene

This study aims to explore the optoelectronic properties of a pyrene derivative 1,3-dinitropyrene using density functional theory to determine molecular electrostatic potential and Van der Waals surface, frontier molecular orbitals, and molecular orbital surfaces. The Mulliken charges, molecular electrostatic potential, and Van der Waals surface are accounted to show the availability of the electron donor-acceptor moieties, resulting in the charge transfer within the molecule. Theoretical electronic spectra are computed using Time-dependent density functional theory that shows the charge transfer process between nitro groups and C–H bonds of benzene rings. Vibrational features and chemical shifts are evaluated using Raman spectra and nuclear magnetic resonance shifts. The computed first-order hyperpolarizability of 1,3-dinitropyrene is 26 times higher than that of Urea showing its immensely high non-linear optically active responses. The smaller reorganization energy for hole transportation of the 1,3-dinitropyrene validates its application as a hole transport layer in organic light-emitting diodes.