Skip to main content

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