A Brief Performance Test of the M06 Family of Density Functionals for the Prediction of the Maximum Absorption Wavelength of Thioindigo in Several Solvents
DOI:
https://doi.org/10.29356/jmcs.v57i1.231Keywords:
Thioindigo, TD-DFT, PCM, UV-Vis, M06 Density FunctionalsAbstract
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.Downloads
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Published
2017-10-12
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