I synthesized a Keggin based supramolecule using an N-donor organic ligand. I want to study its physical properties by a software. Please guide me.
It depends in what are you going to study, of course. If you have XRD data, you can use the atomic coordinates for DFT calculations (ADF, Gaussian etc.) which allows the geometry to be optimised; besides, it cad give you a model of molecular orbitals and even calculate some spectral data and some electrochemical aspects.
Dear Ali
If you draw your molecule and do its study using computational chemistry software's like Gaussain , Turbomole etc it would be a gas phase calculation which may not necessarily match with the solid state structure of your compound and the calculations would not be correct for their results. However if you have crystal structure of your compound then you can use the crystal coordinates to open the depict the structure in Gaussain and do the single point energy calculation (not full optimization) to generate the checkpoint and output file from which all the physico chemical properties including energy and orbital contours and spectra can be obtained. From the Time Dependent Density Functional theory the transitions etc can also be worked out.
Hope it answers the question f
@Masood Ahmad Rizvi Thank you So much for your elaborate reply. Could you please tell me how to open a CIF file in Gauss View?
I am not sure whether you could open a CIF in Gauss view instead you can open CIF in Mercury and save your structure as XYZ file. Now you can open XYZ file in Gauss view.
sorry for delay in my response Prof Ravi Kumar is right you download the mercury software free version from CCDC (Cambridge crystalographic data centre) and after installation to your system open the cif file using mercury go to file tab and choose save as option this will open a pop up window from which you select the xyz option and give xyz file a location on your computer. then open the xyz file using gauss view.
any further assistance with it please mail on [email protected] for quick reply.
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