In the conformation analysis, I optimized the structure of previously reported one (experimental). To minimize the energy of the conformers, I performed 2D scan along the possible dihedral angles. Now I got the results and I found there are many conformers having lower energy than the previously reported one. when we compare the structures, few were totally different from the previous one. Please tell me, What are the basic criteria for the acceptance of new conformers from the previously accepted conformer?
Dear Karthick,
Although it largely depends on the systems under study, you should also check whether there is tautomerism or something like that, as you mentioned that the structures are quite different. Spectral data may guide you to locate the correct conformer.
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