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

Table 8

Selected atomic properties derived through QTAIM analysis for complexes 1, 2, 3, and 4 using DGDZVP.

	𝑞(𝐴)	𝐿(𝐴)	𝐾(𝐴)	𝐾Scaled(𝐴)	𝐸𝑒(𝐴)	|𝜇Intra(𝐴)|	|𝜇Bond(𝐴)|	|𝜇(𝐴)|	𝑁(𝐴)	𝜆(𝐴)	%𝜆(𝐴)	𝛿(𝐴,𝐴^′)	%𝛿(𝐴,𝐴^′)	Vol (𝐴)	𝜒𝑍𝑍(𝐴)
Complex 1
Ru1	0.77	0.00	4435.29	−4445.63	−4435.29	0.41	1.60	1.70	43.23	40.56	93.81	2.68	6.19	108.10	−6.80
C2	−0.06	−1.94𝐸−04	37.84	−37.93	−37.84	0.11	0.13	0.07	6.06	3.96	65.42	2.10	34.58	71.99	−10.67
C3	−0.04	−9.00𝐸−05	37.83	−37.92	−37.83	0.13	0.12	0.07	6.04	3.96	65.52	2.08	34.48	74.58	−6.58
C4	−0.07	−1.75𝐸−04	37.83	−37.92	−37.83	0.10	0.06	0.06	6.07	3.97	65.40	2.10	34.60	73.72	−10.43
C6	−0.04	8.70𝐸−05	37.83	−37.92	−37.83	0.13	0.12	0.07	6.04	3.96	65.52	2.08	34.48	74.49	−6.57
C7	−0.07	−1.43𝐸−04	37.83	−37.92	−37.83	0.10	0.06	0.06	6.07	3.97	65.40	2.10	34.60	73.67	−10.40
C9	−0.06	−2.27𝐸−04	37.84	−37.93	−37.84	0.11	0.13	0.07	6.06	3.96	65.42	2.10	34.58	72.00	−10.63
P11	1.51	−6.77𝐸−04	340.02	−340.81	−340.02	1.40	0.34	1.07	13.49	11.56	85.67	1.93	14.33	79.09	−10.43
Cl5	−0.58	1.05𝐸−04	459.41	−460.48	−459.41	0.13	1.27	1.36	17.58	16.96	96.47	0.62	3.53	239.75	−26.11
Cl17	−0.58	1.03𝐸−04	459.41	−460.48	−459.41	0.13	1.27	1.36	17.58	16.96	96.47	0.62	3.53	239.75	−26.11
Complex 2
Ru1	0.77	−3.17𝐸−04	4435.24	−4445.98	−4435.24	0.38	0.92	1.06	43.23	40.65	94.04	2.58	5.96	112.07	−5.80
C6	−0.05	−1.00𝐸−05	37.83	−37.92	−37.83	0.13	0.08	0.09	6.05	3.96	65.52	2.09	34.48	74.04	−8.04
C7	−0.07	−2.46𝐸−04	37.84	−37.93	−37.84	0.11	0.06	0.06	6.07	3.97	65.51	2.09	34.49	72.85	−12.96
C9	−0.06	−1.09𝐸−04	37.84	−37.93	−37.84	0.09	0.09	0.11	6.06	3.96	65.41	2.09	34.59	70.53	−11.30
C14	−0.05	4.20𝐸−05	37.83	−37.92	−37.83	0.13	0.08	0.06	6.05	3.97	65.65	2.08	34.35	76.53	−7.23
C17	−0.06	−3.69𝐸−04	37.85	−37.94	−37.85	0.12	0.11	0.08	6.06	3.97	65.50	2.09	34.50	71.93	−11.11
C18	−0.02	1.22𝐸−04	37.83	−37.92	−37.83	0.13	0.13	0.06	6.02	3.95	65.56	2.07	34.44	72.70	−6.69
P11	1.31	−3.08𝐸−04	340.13	−340.96	−340.13	1.32	0.97	0.37	13.69	11.70	85.45	1.99	14.55	88.25	−11.43
O8	−1.17	4.40𝐸−05	75.21	−75.39	−75.21	0.31	0.90	0.61	9.17	8.24	89.89	0.93	10.11	120.85	−12.65
Cl19	−0.54	6.20𝐸−05	459.43	−460.54	−459.43	0.06	1.23	1.20	17.54	16.88	96.21	0.67	3.79	228.21	−26.04
Complex 3
Ru1	0.75	5.80𝐸−05	4435.21	−4446.21	−4435.21	0.42	1.61	1.66	43.25	40.58	93.85	2.66	6.15	108.97	−1.02
C9	−0.08	2.05𝐸−04	37.85	−37.95	−37.85	0.09	0.02	0.07	6.08	3.97	65.37	2.11	34.63	72.50	−10.29
C10	−0.07	−2.39𝐸−04	37.86	−37.95	−37.86	0.09	0.07	0.03	6.07	3.97	65.35	2.10	34.65	70.76	−12.64
C14	−0.07	−9.64𝐸−04	37.86	−37.95	−37.86	0.09	0.10	0.05	6.07	3.97	65.35	2.10	34.65	70.15	−10.85
C16	−0.06	−1.10𝐸−05	37.86	−37.95	−37.86	0.10	0.08	0.06	6.06	3.97	65.40	2.10	34.60	71.55	−7.97
C17	−0.04	1.58𝐸−04	37.86	−37.95	−37.86	0.11	0.16	0.06	6.04	3.91	64.64	2.14	35.36	59.63	−6.69
P13	1.49	−6.44𝐸−04	340.01	−340.86	−340.01	1.42	0.21	1.21	13.51	11.58	85.72	1.93	14.28	80.37	−10.30
Cl19	−0.59	1.22𝐸−04	459.40	−460.54	−459.40	0.13	1.42	1.52	17.59	16.97	96.45	0.62	3.55	238.43	−23.78
Cl20	−0.59	1.12𝐸−04	459.41	−460.55	−459.41	0.12	1.06	1.14	17.59	16.94	96.32	0.65	3.68	233.70	−28.24
Complex 4
Ru1	0.76	−6.20𝐸−05	4435.17	−4446.59	−4435.17	0.38	0.77	0.82	43.24	40.67	94.06	2.57	5.94	112.67	11.03
C6	−0.06	−1.85𝐸−04	37.85	−37.95	−37.85	0.09	0.08	0.11	6.06	3.96	65.37	2.10	34.63	70.51	−9.00
C10	−0.08	1.71𝐸−04	37.86	−37.95	−37.86	0.11	0.10	0.12	6.08	3.98	65.49	2.10	34.51	73.04	−10.70
C11	−0.05	1.09𝐸−04	37.85	−37.95	−37.85	0.11	0.09	0.04	6.05	3.91	64.58	2.14	35.42	60.21	−9.43
C18	−0.05	1.24𝐸−04	37.87	−37.97	−37.87	0.11	0.01	0.12	6.05	3.91	64.67	2.14	35.33	58.48	−6.52
C19	−0.06	−3.64𝐸−04	37.87	−37.96	−37.87	0.09	0.13	0.12	6.06	3.96	65.38	2.10	34.62	68.72	−12.22
C21	−0.06	2.07𝐸−04	37.85	−37.95	−37.85	0.12	0.12	0.12	6.06	3.97	65.50	2.09	34.50	73.24	−8.31
P12	1.31	1.50𝐸−05	340.12	−341.00	−340.12	1.36	0.77	0.59	13.69	11.71	85.54	1.98	14.46	89.10	−10.46
O16	−1.17	1.17𝐸−04	75.21	−75.41	−75.21	0.31	0.90	0.62	9.17	8.23	89.78	0.94	10.22	119.64	−13.16
Cl23	−0.55	7.40𝐸−05	459.43	−460.61	−459.43	0.06	1.21	1.19	17.55	16.89	96.23	0.66	3.77	228.20	−23.81

𝑞(𝐴) is net charge of atom 𝐴, 𝐿(𝐴) is Lagrangian of atom 𝐴, 𝑁(𝐴) is average number of electrons in atom 𝐴, 𝐾(𝐴) is electronic kinetic energy of atom 𝐴 (Hamiltonian form), %𝜆(𝐴) is percentage of average number of electrons localized in atom 𝐴, %𝛿(𝐴,𝐴^′) is the percentage of electron delocalization index of atom 𝐴, 𝐾_Scaled(𝐴) is approximation to virial-based total energy of atom 𝐴, |𝜇_Intra(𝐴)| is magnitude of intra-atomic dipole moment of atom 𝐴, 𝐸_𝑒(𝐴) is contribution of atom 𝐴 to electronic energy of molecule, Vol(𝐴) is the volume bounded by an isosurface of the electron density distribution (0.001) and by interatomic surfaces of atom 𝐴, and 𝜒_𝑍𝑍(𝐴) is out of plane magnetizability contribution of atom 𝐴.