Abstract
We have designed 50 molecules having “donor-π-acceptor system.” Different donors connected to tricyanopyrrolidone acceptor with 10 different heteroatom units are selected to study their “ground state” structural and nonlinear optical (NLO) properties. Frontier molecular orbital (FMO), molecular electrostatic potential (MEP) plots, and bond length alteration (BLA) showed intramolecular charge transfer (ICT). Results suggest that HOMO-LUMO energies of selected dyes depend on donor strength and heteroatoms. Triphenylamine substituted donors showed red-shifted vertical excitations, higher dipole moments, and higher hyperpolarizabilities. Using DFT, NLO parameters such as (β0) and (γ) are calculated with three different functionals, including global hybrid (GH), B3LYP and range separated CAM-B3LYP, and ωB97XD functionals. Molecular reactivity descriptors, chemical potential (μ), chemical hardness (η), electrophilicity index (ω), and hyperhardness (Γ) are produced. DFT descriptors are correlated with calculated NLO parameters.
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