First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D-π-A configured molecules.

ABSTRACT: The design of nonlinear optical (NLO) materials using conjugated molecules via different techniques is reported in the literature to boost the use of these systems in NLO. Therefore, in the current study, designed phenylene based non-fullerene organic compounds with a D-π-A framework were selected for NLO investigation. The initial compound (PMD-1) was taken as a reference and its seven derivatives (PMDC2-PMDC8) were made by introducing different acceptor moieties into the chemical structure of PMD-1. To explain the NLO findings, frontier molecular orbital (FMO), transition density matrix (TDM), density of states (DOS), natural bond orbital (NBO) and UV-Vis study of the title compounds was executed by applying the PBE1PBE functional with the 6-311G(d,p) basis set. The descending ord

SUBMITTER: Khalid M 

PROVIDER: S-EPMC9623554 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature