@all!
Thanks for your last valuable suggestions.
My problem is how to validate my computed data with experimental one? I have two type of experimental results. First the built structure in MS using the given fractional atomic coordinates for COF unit cell (PXRD). Second structure is from the single crystal XRD data of a model molecule.
MY built geometry gets belt shape while the reference model molecule displays Triclinic crystal system (single crystal). Interestingly the geometry parameters of optimized structure for COF , the truncated cum representative fragment shows close results with single crystal data of reference molecule the cif data.
Therefore I am confused here, which consideration will the right as well effective to carry out the study related to the investigation of the excitation state hydrogen bonding strength and its impact on luminescent behavior of COFs.
Please guide me in this regard
Best Wishes
Hussain
At first, in order to determine the fractional coordinates from the peak obtained from the powder XRD, you need to analyze the Rietveld method. If the accuracy of the result of the Rietveld analysis you performed is bad(When the R factor is, for example, 10 % or more), there is a possibility that you have chosen the wrong space group. Since it may be a miraculous coincidence that the value of the obtained fragment agrees well with the experimental value of the single crystal, so please thoroughly verify the results of Rietveld analysis.
Next, the TDDFT method can be used to calculate the excited state. The calculation results of TDDFT method may change greatly depending on intra - or intermolecularinteraction type, so please make a test calculation beforehand. Similarly, the basis set functions also have a large influence on the calculation results, so please do a test calculation beforehand.
you can use experimental design and two poblation compare stadistical test
Respected Yusdel Díaz !
I didn't get you .would you like to bit explain please?
Thanks
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