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

Table 4

The number of electrons transferred to the acceptor orbitals and their energy level values for the four complexes.

Complex 1			Complex 2			Complex 3			Complex 4
Acceptor	𝑒^−	Energy	Acceptor	𝑒^−	Energy	Acceptor	𝑒^−	Energy	Acceptor	𝑒^−	Energy
103. LP*(4)Ru	0.86632	−0.23304	99. LP*(4)Ru	0.34162	−0.12373	459. BD*(1)Ru-P13	0.28052	0.0264	115. LP*(4)Ru	0.7717	−0.34383
104. LP*(5)Ru	0.29265	0.09026	377. BD*(1)Ru-P11	0.36076	−0.18575	460. BD*(1)Ru-Cl19	0.31342	−0.0177	116. LP*(5)Ru	0.25086	−0.04602
372. BD*(1)Ru-P11	0.4201	−0.08239	378. BD*(1)Ru-Cl19	0.3616	−0.20458	461. BD*(1)Ru-Cl20	0.31388	−0.01498	466. BD*(1)Ru-P12	0.41636	−0.20332
375. BD*(2) C2–C4	0.3873	−0.0176	100. LP*(1) C7	0.95425	−0.319	119. LP*(1) C6	0.97701	−0.1717	480. BD*(2) C6–C10	0.38112	−0.14052
378. BD*(2) C3–C6	0.30743	−0.00519	101. LP*(1) C9	0.94513	−0.31816	483. BD*(2) C9–C14	0.3977	−0.01059	494. BD*(2) C11–C19	0.39198	−0.13302
385. BD*(2) C7–C9	0.38731	−0.0176	409. BD*(2) C14–C18	0.2906	−0.14131	498. BD*(2) C16–C17	0.31534	0.00534	509. BD*(2) C18–C21	0.31948	−0.12782