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

Table 1

The selected bond lengths and angles of interest with the percentage of the alignment of each of the complexes optimized using different basis sets ECP(Ru, Cl)∣6-31G* and ECP(Ru)∣6-31+G(d, p).

		1	2	3	4	5
Ru–Cl	ECP(Ru, Cl)∣6-31G*	2.444	2.444	2.390
	ECP(Ru)∣6-31+G(d, p)	2.394	2.396	2.440
Ru–N	ECP(Ru, Cl)∣6-31G*	2.133, 2.134	2.10, 2.10	2.140, 2.146	2.166, 2.166, ^#2.089	2.157, 2.158, ^#2.045
	ECP(Ru)∣6-31+G(d, p)	2.137, 2.139	2.096, 2.096	2.138, 2.138	2.162, 2.162, ^#2.084	2.152, 2.153, ^#2.039
Ru–C ranges	ECP(Ru, Cl)∣6-31G*	2.225–2.234	2.229–2.251	2.233–2.252	2.240–2.251	2.251–2.268
	ECP(Ru)∣6-31+G(d, p)	2.222–2.232	2.233–2.254	2.236–2.253	2.241–2.252	2.252–2.269
N–Ru–N	ECP(Ru, Cl)∣6-31G*	83.045	76.995	77.375	107.984, ^#72.054, ^#72.051	108.839, ^#73.521, ^#73.568
	ECP(Ru)∣6-31+G(d, p)	82.809	77.116	77.317	107.855, ^#72.159, ^#72.158	108.654, ^#73.632, ^#73.672
RMSD of atoms in Å		0.068	0.004	0.017	0.011	0.01

The values for the complexes 4 and 5 with superscript “#” indicated their association with the middle nitrogen of their tridentate.