Computational Analysis of a Colored Maillard Reaction Product from the Conceptual Density Functional Theory Viewpoint | Chapter 06 | Theory and Applications of Chemistry Vol. 1
This computational study assessed ten
density functionals that include CAM-B3LYP, LC-ωPBE, M11,M11L, MN12L, MN12SX,
N12, N12SX,ωB97X, andωB97XD related to the Def2TZVP basis set together with the
SMD solvation model. These are assessed in calculating the molecular properties
and structure of the pyrrolopyrrole-2-carbaldehyde molecule (PPA) in water. The
calculated HOMO and LUMO of PPA are presented through graphical sketches
overlapped to its chemical structure. The chemical reactivity descriptors for
the systems are calculated via the Conceptual Density Functional Theory. The
choice of active sites applicable to nucleophilic, electrophilic as well as
radical attacks is made by linking them with Fukui functions indices,
electrophilic and nucleophilic Parr functions, and the condensed dual
descriptor ∆f(r).
Author(s) Details
Dr. Juan Frau
Departament de Qumica,
Universitat de les Illes Balears, Palma de Mallorca, 07122, Spain.
Dr. Daniel Glossman-Mitnik
Laboratorio Virtual
NANOCOSMOS, Departamento de Medio Ambiente y Energa, Centro de Investig-aci on
en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.
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