How can I generate 3D conformation ionic liquids or molten salts to be analyzed in DFT calculations?
I want to generate conformers with different relative positions of the cation and anion.
If any knows help me
Regards.
I'm not sure that I fully understood your question, but one way to quickly find stable conformations for the DFT inputs for your ionic liquids is to first optimize your initial guesses using a simple force field, like MMFF94 (Using the Avogadro software for instance), then make small changes to the structure and calculate the energies, in a attempt to find the one with the smallest energy. Once you have 2 or 3 plausible structures with low energies, you can use a semi-empirical method (Like PM3 available in most computational chemistry software) to refine their structures even further. Now, with this final optimized structure you can perform the DFT optimization.
The actual process of performing these calculations is a bit more complicated, but feel free to contact me if you want any help.
Dear Daniel Moreno,
Use Genertae conformer module (incorporated in the Discovery Studio software) to generate 3D conformers of ionic liquids.
https://www.researchgate.net/publication/321895115_Structural_refinement_and_prediction_of_potential_CCR2_antagonists_through_validated_multi-QSAR_modeling_studies
Thanks,
Best wishes,
Sk. Abdul Amin
Hi Daniel,
you can actually use COSMOtherm for that.
If you have calculated anion and cation individually, you can put them in a mixture job and use the extended options to let complexes be created connected at the most probable contact based on a COSMO-RS calculation.
Maybe that can be a starting point.
Cheers,
Arnim
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