Metal free synthesis of thermally stable blue fluorescent m-terphenyls by ring transformation of 2H-pyran-2-ones: chemical synthesis, spectroscopy and computational studies

A simple yet convenient nucleophile-induced synthetic route for the construction of thermally stable fluorescent active functionalized stilbenes has been delineated. The nucleophile-induced base encouraged synthetic protocol was performed under mild conditions without harming the environment and products were achieved in good yields. The synthesized stilbenes showed amazing emission properties and good thermal stability. Synthesized products displayed interesting positive solvatochromism in different solvents based on variation in polarity. Further, we present a comprehensive analysis of the eight molecules, leveraging a combination of Density Functional Tight Binding (DFTB), Density Functional Theory (DFT) calculations, and Molecular Dynamics (MD) simulations. This integrated approach allowed for an in-depth exploration of the electronic structures, reactivity profiles, and dynamic behaviors of these complex molecular systems. Our findings reveal significant insights into the physicochemical properties of the synthesized molecules, contributing to a deeper understanding of their potential applications in various fields.