The Spectroscopic and Conductive Properties of Ru(II) Complexes with Potential Anticancer Properties

Table 4

The correlation of the computed atomic NMR properties of the complexes.

	Complex 1		Complex 2		Complex 3		Complex 4		Complex 5
	𝜎Iso(𝐴)	𝜒Iso(𝐴)	𝜎Iso(𝐴)	𝜒Iso(𝐴)	𝜎Iso(𝐴)	𝜒Iso(𝐴)	𝜎Iso(𝐴)	𝜒Iso(𝐴)	𝜎Iso(𝐴)	𝜒Iso(𝐴)
𝑞(𝐴)	−0.30	0.53	−0.25	0.52	−0.25	0.54	−0.33	0.56	−0.25	0.58
Vol(𝐴), 0.001	0.07	−0.83	0.10	−0.84	0.07	−0.85	−0.39	−0.68	−0.28	−0.64
𝐾(𝐴)	−0.93	0.10	−0.91	0.01	−0.93	0.08	−1.00	0.24	−1.00	0.26
𝐾_Scaled(𝐴)	0.93	−0.10	0.91	−0.01	0.93	−0.08	1.00	−0.24	1.00	−0.26
LI(𝐴)	−0.75	−0.27	−0.72	−0.36	−0.75	−0.30	−0.94	−0.04	−0.92	−0.05
DI(𝐴, 𝐴^′)/2	−0.28	−0.40	−0.27	−0.38	−0.25	−0.40	−0.21	−0.78	−0.20	−0.67
𝜒Intra_Iso(𝐴)	−0.89	0.68	−0.86	0.66	−0.88	0.65	−0.98	0.45	−0.94	0.50
𝜒Ibond_Iso(𝐴)	0.71	0.30	0.68	0.35	0.75	0.25	0.81	0.31	0.73	0.37
𝜒Iso(𝐴)	−0.37	1.00	−0.33	1.00	−0.35	1.00	−0.29	1.00	−0.31	1.00
|𝜇(𝐴)|	−0.29	−0.42	−0.25	−0.48	−0.14	−0.57	−0.33	−0.44	−0.28	−0.26
𝜎Iso(𝐴, 𝐴)	1.00	−0.37	1.00	−0.32	1.00	−0.34	1.00	−0.28	1.00	−0.30
𝜎Iso(𝐴^′, 𝐴)	−0.31	−0.31	−0.30	−0.28	−0.28	−0.26	−0.25	−0.71	−0.25	−0.57
𝜎Iso(𝐴)	1.00	−0.37	1.00	−0.33	1.00	−0.35	1.00	−0.29	1.00	−0.31
Anisotropy	−0.93	0.08	−0.92	−0.01	−0.93	0.04	−1.00	0.21	−0.99	0.17