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Chemical Science International Journal, 2456-706X,Vol.: 22, Issue.: 4


Chemical Reactivity Theory Applied to the Calculation of the Local Reactivity Descriptors of a Colored Maillard Reaction Product


Juan Frau1 and Daniel Glossman-Mitnik1,2*
1Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, 07122, Spain.
2Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

Article Information
(1) Francisco Marquez-Linares, Department of Chemistry, Nanomaterials Research Group, School
of Science and Technology, University of Turabo, USA.
(1) Nobuaki Tanaka , Shinshu University, Japan.
(2) Oyeneyin, Oluwatoba Emmanuel, Adekunle Ajasin University, Nigeria.
Complete Peer review History: http://www.sciencedomain.org/review-history/24626


This computational study assessed ten density functionals that include CAM-B3LYP, LC-ωPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ωB97X, and ωB97XD 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 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 Parr functions, and condensed dual descriptor Δf(r).

The predicted Maximum absorption wavelength tends to be considerably accurate relative to the experimental value. The study found the MN12SX and N12SX density functionals to be the most appropriate in predicting the chemical reactivity of this molecule.

Keywords :

PPA; conceptual DFT; chemical reactivity theory; Parr function; maximum absorption wavelength.

Full Article - PDF    Page 1-14

DOI : 10.9734/CSJI/2018/41452

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