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Creators/Authors contains: "Rajeev, Prabhaka"

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  1. ; ; ; ; ; (, American Chemical Society)
    ndene, a hydrophobic molecule, exhibits complex behavior in water due to its tendency to aggregate. This study combines NMR spectroscopy, molecular dynamics simulations, and ab initio calculations to investigate indene’s dynamic interactions with monomeric and aggregated states. NMR results reveal dynamic chemical exchange between monomer and aggregate states, and further studies show a preferential aggregation pathway akin to Ostwald ripening. Molecular dynamics simulations provide insights into indene behavior in water and acetonitrile, with a pronounced preference for aggregation in water. Geometry optimization and thermochemistry calculations reveal the formation of stable dimers, with water favoring aggregation energetically. These findings advance our understanding of hydrophobic molecule behavior in water and have implications for organic compound–aqueous environment interactions and photochemistry research. 
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    Free, publicly-accessible full text available March 23, 2026