How can I calculate the DFT for particular compound and its tautomers?
Dear Ibrahim,
You should do the following:
1-Draw the particular compound in ArgusLab (free down load program), run initial minimization by UFF (MM method) and then by AM1 or by PM3 (semi empirical method).
2-Using ArgusLab, generate an input file of the optimized structure as ----.GJF
3-Select the basis set to be used in the DFT calculations (B3LYP/6-31G (d,p) or others), charge and implicitly (they should appear in the first 4 lines of the input file, see attached file).
4-Run the job using Gaussian 09.
5-View the DFT optimized structure using Molden program (free down load program).
The above five steps should be repeated for the calculations of the tautomer.
Energies (enthalp and entropy) and charges cab be compared using the output files of the compound and its tautomer. You can be assisted by Molden to view the geometry and charges of the calculated structures.
Hoping this will be helpful,
Rafik
You should check this article
http://pubs.acs.org/doi/abs/10.1021/cg301546v
It contains very nice references about tautomerism and how to deal with it
Mr. Eissa,
What you have understood under 'How'; as methodology or from a technical point of view?
- Badges
- Science topic
- Similar topics
- Applied Mathematics
- Calculations