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Creators/Authors contains: "Sreerag, Moorkkannur"

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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
  2. ; ; ; ; ; ; (, Beilstein Journal of Organic Chemistry)
    Distilled propargyltrichlorosilane with >99% isomeric purity was prepared for the first time, and its asymmetric catalytic regiospecific addition reaction to aldehydes was developed through a systematic catalyst structure–reactivity and selectivity relationship study. The observed catalyst structure–enantioselectivity relationship of the present allenylation reaction was found exactly opposite to that of the analogous allylation reaction. The method provided eleven α-allenic alcohols in 22–99% yield with 61:39–92:8 enantiomeric ratios. Furthermore, possible mechanisms of propargyl–allenyl isomerization of propargyltrichlorosilane were computationally investigated. 
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