ArticleJournal of fluorescence2025
Systematic Computational Designing of Efficient Phenalene and Pyrene Based Derivatives to Tune the Optical and Nonlinear Optical Response.
Article in Journal of fluorescence, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Nonlinear optical (NLO) materials are among the smartest materials of the present era and are employed to modulate the phase and frequency of the laser. The present study presents a quantum chemical framework for tailoring nitrogen/boron-doped (N/B) derivatives of phenalene and pyrene through the terminal and central core modifications to check their NLO properties. The derivatives of these compounds have been designed by introducing various π-conjugated connectors and N/B heteroatoms in the phenalene and pyrene rings. Density functional theory (DFT) methods are used to optimize the ground state molecular geometries of designed compounds, represented as Phe-1 to Phe-4 (phenalene derivatives) and Pyr-1 to Pyr-4 (pyrene derivatives) at the M06-2X/6-311G* level of theory. A systematic impact of structural modulations is established by comparing first linear polarizability (α) and second hyperpolarizability (γ). For linear polarizability, Phe-4 has shown the highest value for α
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