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 4

The isotropic and anisotropic shielding tensor of selected atoms of interest in the complexes.

	1a	1b	2a	2b	3a	3b	4a	4b	5a	5b	6
	Isotropic
Ru	−3579.05	−4052.62	−3779.82	−4329.67	−3878.80	−4817.44	−3990.26	−4956.22	−4157.77	−5180.49	−4198.88
C	84.02	72.18	97.57	119.09	113.37	113.63	112.19	114.26	115.81	95.32	94.34
Cl/O/Np	1092.32	345.21	1056.76	347.52	1090.80	362.02	1071.29	364.57	1041.85	385.12	55.17
N	15.41	37.09	−25.88	−6.79	23.40	41.88	13.14	35.95	14.61	29.47	8.15
N	50.81	69.66	20.66	52.98	53.51	55.49	52.16	51.46	49.17	48.07	28.49
Hc	26.78	26.11	25.96	25.95	26.22	25.38	26.13	25.51	26.41	26.12	25.05
Hz	25.50	25.07	23.94	23.91	25.15	24.70	25.24	24.71	24.94	24.53	24.67
C4	85.80	83.35	76.86	79.73	81.46	78.99	80.33	79.24	80.20	79.38	77.79
Hn	19.07	22.60	17.29	21.13
Cl	1103.90	993.23	1043.74	950.90
	Anisotropic
Ru	6354.73	6985.62	6498.56	7253.65	6037.92	7308.65	6076.09	7374.64	6342.14	7391.59	6402.18
C	142.17	158.38	115.22	120.69	111.24	126.25	111.68	126.21	114.64	113.19	119.93
Cl/O/Np	378.43	117.72	290.77	155.04	350.71	113.78	355.15	110.23	441.50	264.39	224.00
N	218.70	162.05	324.97	263.88	165.09	134.85	127.97	119.33	177.02	151.81	100.63
N	133.67	95.86	196.55	112.14	101.69	98.38	97.43	98.05	114.64	114.75	77.13
Hc	6.21	6.13	6.45	6.09	4.97	4.10	4.42	4.33	5.45	6.98	3.08
Hz	4.06	4.10	5.36	4.87	3.91	4.23	3.86	4.40	5.20	4.59	4.32
C4	89.45	100.23	127.83	132.19	91.93	97.33	89.69	102.12	113.69	117.32	99.46
Hn	21.10	8.88	22.25	7.07
Cl	438.67	429.75	269.22	521.67