About the Computational Prediction of the Maximum Absorption Wavelengths of Indigo in Different Solvents with the Minnesota Family of Density Functionals | Chapter 8 | New Innovations in Chemistry and Biochemistry Vol. 1

 The results of using 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 different polarity solvents using Time-Dependent Density Functional Theory (TD-DFT) and the Polarized Continuum Model are presented in this paper (PCM). The projected maximum absorption wavelengths for each density functional on each solvent were compared to experimental data.

Author (S) Details

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.

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