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.

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.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

The optical and electronic properties of graphene quantum dots with oxygen-containing groups: a density functional theory study

2017 ◽  
Vol 5 (24) ◽  
pp. 5984-5993 ◽  
Author(s):  
Jianguang Feng ◽  
Hongzhou Dong ◽  
Liyan Yu ◽  
Lifeng Dong
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Graphene Quantum Dots ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Optical And Electronic Properties ◽  
Td Dft ◽  
Dependent Density

The effects of five types of oxygen-containing functional groups (–COOH, –COC–, –OH, –CHO, and –OCH3) on graphene quantum dots (GQDs) are investigated using time-dependent density functional theory (TD-DFT).

scholarly journals The structure and UV spectroscopy of benzene–water (Bz–W6) clusters using time-dependent density functional theory

2014 ◽  
Vol 13 (11) ◽  
pp. 1549-1560 ◽  
Author(s):  
Divya Sharma ◽  
Martin J. Paterson
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Electronic Spectra ◽  
Water Cluster ◽  
Density Functional ◽  
Uv Spectroscopy ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

MP2, DFT and TD-DFT applied to benzene–(water)6 clusters show how both perturb the electronic spectra of each other and give rise to new charge transfer features from the benzene to the water cluster.

Sign in / Sign up

Export Citation Format

Share Document