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

Flores-Holguin, Norma and Frau, Juan and Glossman-Mitnik, Daniel (2021) About the Computational Prediction of the Maximum Absorption Wavelengths of Indigo in Different Solvents with the Minnesota Family of Density Functionals. In: New Innovations in Chemistry and Biochemistry Vol. 1. B P International, pp. 70-77. ISBN 978-93-91473-88-4

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

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.

Item Type:	Book Section
Subjects:	STM Open Academic > Chemical Science
Depositing User:	Unnamed user with email admin@eprint.stmopenacademic.com
Date Deposited:	27 Oct 2023 05:10
Last Modified:	27 Oct 2023 05:10
URI:	http://publish.sub7journal.com/id/eprint/1352

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