Next Article in Journal
Isolation and Purification of Two Isoflavones from Hericium erinaceum Mycelium by High-Speed Counter-Current Chromatography
Next Article in Special Issue
Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids
Previous Article in Journal
Calixarenes as High Temperature Matrices for Thermally Activated Delayed Fluorescence: C70 in Dihomooxacalix[4]arene
Previous Article in Special Issue
On the Reaction Mechanism of the 3,4-Dimethoxybenzaldehyde Formation from 1-(3′,4′-Dimethoxyphenyl)Propene
Article Menu
Issue 3 (March) cover image

Export Article

Open AccessArticle
Molecules 2018, 23(3), 559; https://doi.org/10.3390/molecules23030559

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

1,†
and
1,2,†,*
1
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain
2
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, 31136 Chih, Mexico
These authors contributed equally to this work.
*
Author to whom correspondence should be addressed.
Received: 18 February 2018 / Revised: 27 February 2018 / Accepted: 28 February 2018 / Published: 2 March 2018
Full-Text   |   PDF [397 KB, uploaded 2 March 2018]   |  

Abstract

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 Δ f ( r ) . 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. View Full-Text
Keywords: melanoidins; Blue-G1; conceptual DFT; chemical reactivity; dual descriptor; Parr function; maximum absorption wavelength melanoidins; Blue-G1; conceptual DFT; chemical reactivity; dual descriptor; Parr function; maximum absorption wavelength
Figures

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Supplementary material

SciFeed

Share & Cite This Article

MDPI and ACS Style

Frau, J.; Glossman-Mitnik, D. Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT. Molecules 2018, 23, 559.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top