We begin a new research related to MOF (powder) and we need to predict its molecular structure.
We have powder-XRD and atomic ratio from EDX and XRF, but we do not have Single Crystal-XRD (SC-XRD).
Could anyone suggest a suitable software or technique to determine the molecular structure?
Dear Gobora,
Using crystallographic information file (cif) with the help of VESTA software you can easily draw molecular structure of the studied systems. The cif files are generated by Rietveld refinement of the powder XRD data using FullProf Suite software.
Regards
Dinesh
Single Crystal X-ray Diffraction (SC-XRD, SXRD, SCD) is one of the most powerful methods for generating this vital information and has thus become an essential tool for new discovery.
There are several researchers are using (Minitab express and Minitab 17).
I hope this software can help you
It depends on what kind of data you have of your MOF. Different software works on different inputs. Every problem has an theoretical solution. Try VISTA, gaussian, chemcraft. You can predict lot of theoretical information concluding to structure.
Dear Dinesh and Sonam,
Many thanks, It seems that VISTA is the suitable software.
I am trying to upload my data to it, but do I need any other data to enhance the output structure?
Another question, can the output compound of this software be registered as new compound in CCDC?
Many thanks.
Gobara
Dear Raheem
I will try Minitab in parallel with VISTA and check the output of both of them.
Do you suggest some parameters in Minitab?
Many thanks
Gobara
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