A Brief Performance Test of the M06 Family of Density Functionals for the Prediction of the Maximum Absorption Wavelength of Thioindigo in Several Solvents

Authors

  • Francisco Cervantes-Navarro Centro de Investigación en Materiales Avanzados
  • Daniel Glossman-Mitnik Centro de Investigación en Materiales Avanzados

DOI:

https://doi.org/10.29356/jmcs.v57i1.231

Keywords:

Thioindigo, TD-DFT, PCM, UV-Vis, M06 Density Functionals

Abstract

The Minnesota family of density functionals (M06, M06L, M06-2X and M06-HF) has been used to calculate the UV-Vis spectra of the thioindigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorbance wavelengths predicted for each functional were compared with the known experimental results.

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Author Biographies

Francisco Cervantes-Navarro, Centro de Investigación en Materiales Avanzados

Nanocosmos Virtual Laboratory

Daniel Glossman-Mitnik, Centro de Investigación en Materiales Avanzados

Nanocosmos Virtual Laboratory

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Published

2017-10-12

Issue

Vol. 57 No. 1 (2013): Regular Issue

Section

Regular Articles

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