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Table 2 Comparing of experimental shift (ppm) and calculated shift (ppm) possible isomers

From: Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations

Experimental shift (ppm) Calculated shift (ppm)
Isomer A Isomer B Isomer C
5.23 4.97 4.21 4.43
7.02 6.99 8.34 7.34
7.15 7.22 6.89 8.14
7.75 7.71 7.43 7.82
8.23 8.35 8.46 8.34
10.58 9.38 10.16
12.59 11.71 11.71