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

Table 6

The conductive properties of the complexes.

	Dipole	⟨𝛼⟩	Δ𝛼1	Δ𝛼2	Δ𝛼3	Γ	𝛽 in esu (1×10−30)	Gap in KJ/Mol	𝜂 KJ/Mol
ECP∣6-31G*
Bpyrazace	3.36	216.91	21.47	23.65	49.34	4.52𝐸+00	5.19	156.35	78.17
Dpynic	6.60	279.95	178.26	178.69	75.21	1.35𝐸−02	21.58	173.10	86.55
Phth	7.71	293.04	−57.11	147.14	9193.44	1.06𝐸−02	14.22	159.95	79.97
Razol	2.78	239.30	120.99	132.10	1405.16	6.07𝐸−03	4.43	221.67	110.84
Terpy	5.41	304.08	176.09	179.75	651.20	1.69𝐸−02	4.66	210.70	105.35
3-21G
Bpyrazace	6.78	191.82	30.93	42.17	410.65	−20.57	4.13	395.11	197.56
Dpynic	6.60	248.11	157.78	157.85	12.16	−31.83	11.98	314.14	157.07
Phth	8.43	262.55	−55.83	134.05	7426.85	−30.48	7.26	294.69	147.34
Razol	3.15	218.38	112.59	126.98	1723.92	−20.91	3.08	391.80	195.90
Terpy	4.96	274.65	165.37	170.87	923.74	−29.41	2.81	366.20	183.10
DGDZVP∣6-31+G(d, p)
Bpyrazace	6.85	224.50	−26.12	41.27	510.43	−8.50	3.60	405.87	202.93
Dpynic	6.85	290.46	157.90	158.15	39.09	−17.15	12.96	307.11	153.55
Phth	8.28	303.87	124.09	125.04	118.04	−16.09	6.66	301.63	150.82
Razol	2.47	246.42	106.75	117.33	1184.90	−9.55	2.75	390.01	195.00
Terpy	6.07	311.90	156.81	160.52	588.77	−14.47	3.12	358.54	179.27
ECP∣6-31+G(d, p)
Bpyrazace	5.80	233.00	−29.28	48.32	738.82	−1.89𝐸−03		238.15	119.08
Dpynic	5.89	307.61	179.09	179.83	133.67	6.16𝐸−04		165.29	82.64
Phth	6.95	319.96	138.24	138.69	62.08	−7.98𝐸−04		162.12	81.06
Razol	1.83	255.97	115.41	124.10	1040.71	−2.24𝐸−04		221.85	110.92
Terpy	4.65	326.37	168.22	170.74	427.26	2.45𝐸−03		218.62	109.31