The role of π-linkers and electron acceptors in tuning the nonlinear optical properties of BODIPY-based zwitterionic molecules.

ABSTRACT: Intramolecular charge transfer process can play a key role in developing strong nonlinear optical (NLO) response in a molecule for technological application. Herein, two series of boron dipyrromethene (BODIPY)-based push-pull systems have been designed with zwitterionic donor-acceptor groups, and their NLO properties have been evaluated using a density functional theory-based approach. Different π-conjugated linkers and electron acceptor groups were used to understand their roles in tuning the NLO properties. The molecules were analyzed through HOMO-LUMO gaps, frontier molecular orbitals, polarizabilities, hyperpolarizabilities, Δr indices, transition dipole moment densities, ionization potentials, electron affinities and reorganization energies for holes and electrons. These observ

SUBMITTER: Sutradhar T 

PROVIDER: S-EPMC9057471 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature