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Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD) solvation model in calculating the molecular...

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Detalles Bibliográficos
Autores principales: Frau, Juan, Glossman-Mitnik, Daniel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6017537/
https://www.ncbi.nlm.nih.gov/pubmed/29498665
http://dx.doi.org/10.3390/molecules23030559
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author Frau, Juan
Glossman-Mitnik, Daniel
author_facet Frau, Juan
Glossman-Mitnik, Daniel
author_sort Frau, Juan
collection PubMed
description This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD) solvation model in calculating the molecular properties and structure of the Blue-G1 intermediate melanoidin pigment. The chemical reactivity descriptors for the system are calculated via the conceptual Density Functional Theory (DFT). The choice of the active sites related to the nucleophilic, electrophilic, as well as radical attacks is made by linking them with the Fukui function indices, the electrophilic Parr functions and the condensed dual descriptor [Formula: see text] f [Formula: see text]. The prediction of the maximum absorption wavelength tends to be considerably accurate relative to its experimental value. The study found the MN12SX and N12SX density functionals to be the most appropriate density functionals in predicting the chemical reactivity of the studied molecule.
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spelling pubmed-60175372018-11-13 Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT Frau, Juan Glossman-Mitnik, Daniel Molecules Article This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD) solvation model in calculating the molecular properties and structure of the Blue-G1 intermediate melanoidin pigment. The chemical reactivity descriptors for the system are calculated via the conceptual Density Functional Theory (DFT). The choice of the active sites related to the nucleophilic, electrophilic, as well as radical attacks is made by linking them with the Fukui function indices, the electrophilic Parr functions and the condensed dual descriptor [Formula: see text] f [Formula: see text]. The prediction of the maximum absorption wavelength tends to be considerably accurate relative to its experimental value. The study found the MN12SX and N12SX density functionals to be the most appropriate density functionals in predicting the chemical reactivity of the studied molecule. MDPI 2018-03-02 /pmc/articles/PMC6017537/ /pubmed/29498665 http://dx.doi.org/10.3390/molecules23030559 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Frau, Juan
Glossman-Mitnik, Daniel
Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT
title Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT
title_full Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT
title_fullStr Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT
title_full_unstemmed Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT
title_short Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT
title_sort molecular reactivity and absorption properties of melanoidin blue-g1 through conceptual dft
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6017537/
https://www.ncbi.nlm.nih.gov/pubmed/29498665
http://dx.doi.org/10.3390/molecules23030559
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