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Blue M2: an intermediate melanoidin studied via conceptual DFT

  • Juan Frau
  • Daniel Glossman-MitnikEmail author
Original Paper

Abstract

In this computational study, ten density functionals, viz. CAM-B3LYP, LC-ω PBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ω B97X, and ω B97XD, related to the Def2TZVP basis sets, are assessed together with the SMD solvation model for calculation of the molecular properties and structure of blue-M2 intermediate melanoidin pigment. All the chemical reactivity descriptors for the system are calculated via conceptual density functional theory (DFT). The active sites suitable for nucleophilic, electrophilic, and radical attacks are selected by linking them with the Fukui function indices, electrophilic Parr functions, and condensed dual descriptors Δf(r), respectively. The prediction of the maximum absorption wavelength is considerably accurate relative to its experimental value. The study reveals that the MN12SX and N12SX density functionals are the most appropriate density functionals for predicting the chemical reactivity of the molecule under study.

Keywords

Melanoidins Blue-M2 Conceptual DFT Chemical reactivity Dual descriptor Parr function Maximum absorption wavelength 

Notes

Acknowledgements

This work has been partially supported by CIMAV, SC, and Consejo Nacional de Ciencia y Tecnología (CONACYT, Mexico) through Grant 219566-2014 for Basic Science Research. Daniel Glossman-Mitnik conducted this work while a Visiting Lecturer at the University of the Balearic Islands, whose support is gratefully acknowledged. This work was co-funded by the Ministerio de Economía y Competitividad (MINECO) and European Fund for Regional Development (FEDER) (CTQ2014-55835-R).

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© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Departament de QuímicaUniversitat de les Illes BalearsPalma de MallorcaSpain
  2. 2.Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y EnergíaCentro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, ChihuahuaChihMexico

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