A DFT Study of Some Structural and Spectral Properties of 4-Methoxyacetophenone Thiosemicarbazone and Its Complexes with Some Transition Metal Chlorides: Potent Antimicrobial Agents

Table 4

Experimentally observed and calculated ¹H and ¹³C isotropic chemical shifts (with respect to TMS, all values in ppm) for A1 and its complexes B–E. The values were calculated at B3LYP/6-31+G(d,p)/(LANL2DZ for metal ions) level of theory in DMSO as solvent, by the GIAO method.

Atom	A1		B		C		D		E
	H3	3.83	3.78	3.90	3.80	3.93	3.81	3.90	3.83	3.90
H4	3.84	3.78	3.88	3.80	3.90	3.81	3.88	3.83	3.89
H5	4.19	3.78	4.21	3.86	4.22	3.86	4.25	3.93	4.23
H12	7.23	7.39	7.21	6.90	7.28	6.90	7.22	6.80	7.23
H13	7.49	7.52	7.26	6.90	7.45	6.90	7.46	6.90	7.44
H14	7.18	7.39	7.24	6.90	7.30	6.90	7.23	6.80	7.27
H15	7.63	7.52	7.57	6.90	7.62	6.90	7.68	6.90	7.64
H23	8.80	10.10	8.73	7.60	8.90	10.00	8.79	10.85	8.75
H27	5.68	7.52	6.02	7.60	5.84	7.80	5.85	7.90	5.90
H28	5.16	7.52	5.54	7.60	5.46	7.80	5.38	7.90	5.26
C1	55.81	54.59	55.19	—	55.26	—	54.96	—	55.41
C6	158.57	159.61	160.05	—	159.89	—	160.07	—	160.29
C7	108.53	112.94	108.84	—	109.18	—	109.47	—	108.85
C8	128.51	129.45	128.53	—	128.69	—	128.64	—	128.72
C9	123.44	112.94	121.86	—	120.88	—	120.83	—	121.01
C10	124.80	112.94	124.77	—	124.53	—	125.00	—	124.34
C11	115.93	112.94	116.16	—	116.27	—	116.01	—	116.74
C16	155.71	147.21	181.29	—	177.04	—	175.53	—	167.16
C17	27.75	13.24	33.26	—	34.07	—	35.00	—	27.51
C24	177.20	178.02	176.45	—	176.50	—	176.37	—	173.26

For atomic numbering, refer to Figures 1 and 4.
theoretical chemical shifts calculated in this work.
experimentally observed chemical shifts from [8].
experimentally observed chemical shifts from [9].