About the Computational Prediction of the Maximum Absorption Wavelengths of Indigo in Different Solvents with the Minnesota Family of Density Functionals

Authors

  • Norma Flores-Holguin Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energia, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.
  • Juan Frau Departament de Quimica, Facultad de Ciencias, Universitat de les Illes Balears, Palma de Mallorca, E-07122, Spain.
  • Daniel Glossman-Mitnik Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energia, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

DOI:

https://doi.org/10.9734/bpi/nicb/v1/12155D

Keywords:

Computational chemistry, molecular modeling, indigo, TDDFT, maximum absorption wavelength

Abstract

This research reports the results of the use of the Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X and M06-HF) for the calculation of the UV-Vis of the Indigo molecule in solvents of different polarities using Time-Dependent Density Functional Theory (TD-DFT) and the Polarized Continuum Model (PCM). The maximum absorption wavelengths predicted for each density functional on every solvent were compared with the known experimental results.

Published

2021-08-20

How to Cite

Norma Flores-Holguin, Juan Frau, & Daniel Glossman-Mitnik. (2021). About the Computational Prediction of the Maximum Absorption Wavelengths of Indigo in Different Solvents with the Minnesota Family of Density Functionals. New Innovations in Chemistry and Biochemistry Vol. 1, 70–77. https://doi.org/10.9734/bpi/nicb/v1/12155D

Issue

New Innovations in Chemistry and Biochemistry Vol. 1

Section

Chapters