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

Table 2

The polarization of the bonding interaction of Ru(II) with ligand atoms.

Bonds	(NBO%) Polarization of pair atoms
Complex 1
Ru-P11	(37.49%) 0.6123*Ru → (62.51%) 0.7906*P11
Complex 2
Ru-P11	(35.61%) 0.5967*Ru → (64.39%) 0.8024*P11
Ru-Cl19	(24.42%) 0.4941*Ru → (75.58%) 0.8694*Cl19
Complex 3
Ru-P13	(30.40%) 0.5514*Ru → (69.60%) 0.8343*P13
Ru-Cl19	(22.81%) 0.4776*Ru → (77.19%) 0.8786*Cl19
Ru-Cl20	(22.72%) 0.4767*Ru → (77.28%) 0.8791*Cl20
Complex 4
Ru-P12	(36.46%) 0.6038*Ru → (63.54%) 0.7971*P12

Polarization coefficient 𝑐_𝐴 is the values with starred superscript, and the square of it is percentage of the NBO (𝑐_𝐴 squared) on each hybrid orbital (in parentheses).