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

Table 6

The induced energy and dipole of each fragment of ligands coordinated to metal through NEDA analysis for the four complexes.

		Fragment 1	Fragment 2	Fragment 3	Fragment 4
1	𝐸 (ind)	−1.292	−1.506	−0.748	−0.748
	Dipole (ind)	24.135	0.854	1.163	1.163
2	𝐸 (ind)	−0.652	−1.388	−0.458
	Dipole (ind)	6.816	0.927	0.544
3	𝐸 (ind)	−0.576	−1.524
	Dipole (ind)	0.655	1.133
4	𝐸 (ind)	−1.411	−1.420	−1.695	−0.726
	Dipole (ind)	28.107	1.755	14.771	1.135