Study on the Molecular Reactivity of the Dansylglycine in Water and Dioxane Estimated through Conceptual DFT | Chapter 9 | New Innovations in Chemistry and Biochemistry Vol. 1

 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 Descriptor, which are chemical reactivity descrip- tors derived from Conceptual Density Functional Theory, are used to link the active sites relevant to radical, nucleophilic, and electrophilic assaults. The results of this study back up previous findings that the MN12SX density functional is the best at predicting the chemical reactivity of this molecule in both solvents.

Author (S) Details

Norma Flores-Holguin
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energia, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

Juan Frau
Departament de Quimica, Facultad de Ciencias, Universitat de les Illes Balears, Palma de Mallorca, E-07122, Spain.

Daniel Glossman-Mitnik
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energia, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

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