ArticleJournal of fluorescence2025
Experimental and Theoretical Rotational Diffusion Studies of 7DM4M1M1,8, N-2(1H)-one and 7A4T2H1B-2-one in Series of Alcohol Solvents: Stoke's-Einstein-Debye and Alavi-Waldeck Models.
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
Rotational diffusion studies of two solutes 7-(dimethylamino)-4-methoxy-1-methyl-1,8-naphthyridin-2(1H)-one (7DM4M1M1,8, N-2(1H)-one) and 7-amino-4-(trifluoromethyl)-2H-1-benzopyran-2-one (7A4T2H1B-2-one) having equal volumes but different chemical natures are studied in series of alcohol solvents at 303 K using steady-state methods. HOMO-LUMO, Electron density, Molecular electrostatic potential (MEP), etc., are obtained from computational calculations using Gaussian 09 software. Rotational reorientation times of 7DM4M1M1,8, N-2(1H)-one solute molecule is found to be less than 7A4T2H1B-2-one solute molecule indicates it rotates slowly in chosen solvents. Stoke's-Einstein-Debye (SED) model with stick boundary conditions for the 7A4T2H1B-2-one solute molecule is modeled to describe mechanical friction. Polar solutes along with mechanical friction also experience dielectric friction. Both these frictions being non-separable, the Alavi-Waldeck (AW) model is studied for dielectric friction contribution to the total friction solute experiences in solvents. AW model effectively explains the observed dielectric friction in alcohol solvents.
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