Lipophilicity Assessment of Ruthenium(II)-Arene Complexes by the Means of Reversed-Phase Thin-Layer Chromatography and DFT Calculations

Table 6

Chromatographically determined and computationally estimated log𝐾_OW values of studied ruthenium complexes.

Comp.	Chromatographically determined							Estimated
	Model number							Based on ab initio (DFT) computations
	1	2	3	4	5	6	7	Δ𝐺sol (oct) (kcal/mol)	Δ𝐺sol (water) (kcal/mol)	log𝐾OW
Ru-1	4.26±0.37	4.03±0.38	4.19±0.42	4.31±0.56	4.31±0.28	4.38±0.34	3.72	−13.85	−19.81	4.36
Ru-2	4.13±0.37	3.91±0.37	4.09±0.41	4.13±0.55	4.39±0.28	4.63±0.35	3.65	−13.27	−19.35	4.45
Ru-3	4.13±0.37	3.91±0.37	4.09±0.41	3.74±0.52	4.38±0.28	4.68±0.36	3.97	−9.99	−17.63	5.59
Ru-4	3.42±0.33	3.43±0.35	3.50±0.38	3.86±0.52	3.52±0.25	3.47±0.30	2.91	−14.48	−19.60	3.75
Ru-5	3.18±0.32	3.24±0.34	3.08±0.36	3.63±0.51	3.47±0.24	3.59±0.30	2.63	−14.99	−19.97	3.65
Ru-6	1.81±0.30	1.72±0.32	1.81±0.34	1.99±0.45	2.00±0.22	2.11±0.27	1.63	−20.77	−23.24	1.81
Ru-7	1.15±0.31	1.07±0.33	1.15±0.35	1.24±0.46	0.98±0.23	0.87±0.28	1.14	−20.51	−22.57	1.50
Ru-8	1.61±0.30	1.59±0.32	1.68±0.34	1.49±0.45	1.88±0.22	2.09±0.27	1.78	−19.35	−21.61	1.66
Ru-9	2.33±0.30	2.36±0.32	2.39±0.34	2.55±0.46	2.44±0.22	2.46±0.27	2.14	−16.88	−19.70	2.06
Ru-10	2.99±0.32	2.80±0.33	2.56±0.34	2.87±0.47	3.27±0.24	3.63±0.31	2.59	−15.64	−19.15	2.57