Insights into the Intramolecular Properties of η6-Arene-Ru-Based Anticancer Complexes Using Quantum Calculations

Table 7

The QTAIM properties of selected bonds in complexes 1, 2, 3, and 4 that are associated with metal using DGDZVP.

	𝜌(𝑟)	∇^2𝜌(𝑟)	𝜀	𝐾	BPL-GBL_I	𝑉	𝐺	𝐿	GBL_I	∇^2Ven	|𝑉/𝐺|
Complex 1
Ru1-P11	0.096	0.147	0.156	0.030	0.005	−0.097	0.067	−0.037	4.408	−7.633	1.450
Ru1-C2	0.077	0.247	0.585	0.014	0.014	−0.091	0.076	−0.062	4.186	−11.882	1.189
Ru1-C4	0.077	0.263	1.723	0.014	0.037	−0.093	0.079	−0.066	4.198	−12.781	1.170
Ru1-C9	0.077	0.247	0.584	0.014	0.014	−0.091	0.076	−0.062	4.186	−11.880	1.189
Ru1-C7	0.077	0.263	1.728	0.014	0.037	−0.093	0.079	−0.066	4.198	−12.783	1.170
Ru1-Cl5	0.064	0.208	0.194	0.007	0.003	−0.067	0.059	−0.052	4.616	−10.204	1.122
Ru1-Cl17	0.064	0.208	0.194	0.007	0.003	−0.067	0.059	−0.052	4.616	−10.205	1.122
Complex 2
Ru1-P11	0.092	0.131	0.147	0.028	0.002	−0.089	0.061	−0.033	4.463	−6.546	1.463
Ru1-C7	0.076	0.227	0.394	0.015	0.015	−0.086	0.071	−0.057	4.212	−10.511	1.206
Ru1-C9	0.081	0.249	0.744	0.016	0.014	−0.095	0.079	−0.062	4.160	−11.938	1.209
Ru1-C17	0.081	0.250	0.496	0.017	0.017	−0.096	0.079	−0.063	4.133	−11.911	1.211
Ru1-O8	0.054	0.311	0.504	−0.004	0.005	−0.070	0.074	−0.078	4.260	−14.561	0.946
Ru1-Cl19	0.067	0.218	0.298	0.008	0.003	−0.071	0.063	−0.054	4.580	−10.442	1.133
Complex 3
Ru1-P13	0.094	0.151	0.162	0.029	0.006	−0.095	0.067	−0.038	4.424	−8.327	1.433
Ru1-C9	0.077	0.258	0.981	0.015	0.020	−0.094	0.079	−0.065	4.187	−13.648	1.184
Ru1-C10	0.078	0.248	0.476	0.015	0.016	−0.092	0.077	−0.062	4.173	−13.001	1.197
Ru1-C14	0.077	0.241	0.623	0.015	0.015	−0.090	0.075	−0.060	4.188	−12.683	1.199
Ru1-Cl19	0.063	0.206	0.219	0.007	0.004	−0.065	0.058	−0.052	4.632	−10.869	1.117
Ru1-Cl20	0.063	0.209	0.182	0.007	0.003	−0.066	0.059	−0.052	4.624	−11.039	1.118
Complex 4
Ru1-P12	0.090	0.138	0.154	0.027	0.003	−0.088	0.061	−0.034	4.475	−7.374	1.439
Ru1-C6	0.078	0.243	0.868	0.015	0.016	−0.091	0.076	−0.061	4.199	−12.578	1.198
Ru1-C11	0.074	0.262	3.945	0.012	0.029	−0.089	0.077	−0.065	4.223	−13.605	1.150
Ru1-C10	0.073	0.250	1.462	0.012	0.026	−0.087	0.075	−0.063	4.231	−12.862	1.161
Ru1-C19	0.084	0.228	0.279	0.020	0.011	−0.096	0.077	−0.057	4.123	−11.721	1.257
Ru1-O16	0.054	0.305	0.490	−0.004	0.006	−0.069	0.073	−0.076	4.268	−15.482	0.950
Ru1-Cl23	0.065	0.215	0.313	0.008	0.003	−0.069	0.061	−0.054	4.605	−11.089	1.124

∇²Ven: Laplacian of the electron-nuclear attractive contribution to virial field, ∇²𝜌(𝑟): Laplacian of the electron density.