Study on the Molecular Reactivity of the Dansylglycine in Water and Dioxane Estimated through Conceptual DFT

The structure, molecular properties, and chemical reactivity of the M8 intermediate melanoidin pigment in the presence of water and dioxane were computed using a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set and the SMD solvation model. The electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed Dual…
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September 13, 2021 0