Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a
The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the chlorophyll a molecule. Besides the determination of the molecular structures, the UV-Vis spectra have been computed using TD-DFT in the presence of a solvent, and the results...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2013-01-01
|
| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2013/424620 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | The M06 family of density functionals has been assessed for the calculation
of the molecular structure and properties of the chlorophyll a molecule. Besides the determination of the molecular structures, the UV-Vis spectra have
been computed using TD-DFT in the presence of a solvent, and the results were compared with the experimental data available. The chemical reactivity descriptors have been calculated through conceptual DFT. The active sites for
nucleophilic and electrophilic attacks have been chosen by relating them to
the Fukui function indices. A comparison between the descriptors calculated
through vertical energy values and those arising from the Koopmans' theorem approximation have been performed in order to check for the validity of
the last procedure. |
|---|---|
| ISSN: | 1110-662X 1687-529X |