Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods:  Can Modern Computational Chemistry Methods Explain Experimental Controversies?

2007 ◽  
Vol 111 (50) ◽  
pp. 12901-12913 ◽  
Author(s):  
Victor N. Nemykin ◽  
Ryan G. Hadt ◽  
Rodion V. Belosludov ◽  
Hiroshi Mizuseki ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Continuum Model ◽  
Density Functional ◽  
Molecular Geometry ◽  
Time Dependent ◽  
Excitation Energies ◽  
Functional Theory ◽  
Vertical Excitation ◽  
Exchange Correlation ◽  
Polarized Continuum Model ◽  
Vertical Excitation Energies

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

2017 ◽  
Vol 57 (1) ◽  
Author(s):  
Francisco Cervantes-Navarro ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Continuum Model ◽  
Density Functional ◽  
Performance Test ◽  
Time Dependent ◽  
Density Functionals ◽  
Functional Theory ◽  
Polarized Continuum Model ◽  
Td Dft ◽  
Maximum Absorption Wavelength ◽  
Dependent Density

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.

scholarly journals The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents

2013 ◽  
Vol 2013 ◽  
pp. 1-4 ◽  
Author(s):  
Francisco Cervantes-Navarro ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Continuum Model ◽  
Density Functional ◽  
Time Dependent ◽  
Maximum Absorption ◽  
Density Functionals ◽  
Functional Theory ◽  
Polarized Continuum Model ◽  
Td Dft ◽  
Dependent Density

The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra 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 functional were compared with the known experimental results.

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