One and Multiple Bonds Interatomic Spin-Spin Coupling in η⁶-Cymene Ru(II) of 3,5-Dimethyl-, 3,5-Dicarboxylic-, and 5-Phenyl-pyrazole Derivatives

Table 3

The experimental and the theoretical (direct and fitting) of the ¹H-NMR of the complexes in ppm.

	Direct	Fitting	Experimental
1a
CH3	0.94 to 3.05	1.44 to 3.48	1.33 to 2.50
C-Hc	3.45	3.87	2.86
C4-H	5.921	6.27	6.06
-H	4.64 to 5.13	5.02 to 5.50	5.49 to 6.28
NH	12.35	12.50	6.18
2a
CH3	0.79 to 2.99	1.29 to 3.42	0.31 to 2.62
C-Hc	3.44	3.86	2.84
COOH	6.09, 6.30	6.431, 6.64	6.49
-H	5.18 to 6.09	5.55 to 6.43	5.25 to 8.10
C4-H	7.47	7.77
NH	14.12	14.22
3a
CH3	1.15 to 3.4373	1.63 to 3.86	1.19 to 2.5
C-Hc	3.58	3.99	2.85
-H	5.13 to 5.28	5.50 to 5.64	4.59 to 5.99
CH2	5.49, 5.55	5.84, 5.91	6.22
C4-H	6.26, 6.27	6.59, 6.60	6.46, 6.50
4a
CH3	1.06 to 3.48	1.55 to 3.90	1.25 to 2.55
C-Hc	3.71	4.13	2.80
C4-H	6.18, 6.33	6.52, 6.66	6.18
-H	5.12 to 6.33	5.49 to 6.66	5.25 to 6.25
COOH	7.00	7.31	7.2
CHOO	8.14	8.41	8.15
5a
CH3	0.12 to 2.67	0.64 to 3.11	0.89 to 4.59
C-Hc	2.86	3.30	2.24
CHOO	6.61	6.94	6.88
COOH	7.35	7.65	7.74
C4-H	6.48, 6.52	6.81, 6.84	6.76
-H	3.96 to 8.17	4.36 to 8.45	3.89 to 8.24
6
CH3	0.36 to 3.20	0.87 to 3.63	0.85 to 2.27
C-Hc	2.02	2.49	2.80
C4-H	4.99 to 8.40	5.37 to 8.67	5.50 to 5.90
-H	6.75, 6.91	7.07, 7.22	5.71, 5.72