Journal of Chemistry

Research Article

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

Table 3

The delocalization orbitals with their second perturbation energies ( ).
Complex 1Complex 2Complex 3Complex 4
DonorAcceptor DonorAcceptor DonorAcceptor DonorAcceptor
90. LP (2)Ru 378. BD*(2) C3–C622.4287. LP (2)Ru90. LP (1) C614.91 1. BD (1)Ru-P13460. BD*(1)Ru-Cl1911.88102. LP (2)Ru 494. BD*(2) C11–C1910.06
91. LP (3)Ru 375. BD*(2) C2–C425.0787. LP (2)Ru 100. LP*(1) C711.99 1. BD (1)Ru-P13461. BD*(1)Ru-Cl2011.88102. LP (2)Ru 509. BD*(2) C18–C2118.79
91. LP (3)Ru 385. BD*(2) C7–C925.0887. LP (2)Ru 101. LP*(1) C923107. LP (2)Ru 111. LP (1) C1018.88103. LP (3)Ru 480. BD*(2) C6–C1022.1
4. BD (2) C2–C4103. LP*(4)Ru67.1387. LP (2)Ru 409. BD*(2) C14–C1819.88107. LP (2)Ru 119. LP*(1) C629.14103. LP (3)Ru 494. BD*(2) C11–C1921.2
4. BD (2) C2–C4104. LP*(5)Ru20.988. LP (3)Ru90. LP (1) C610.98107. LP (2)Ru 498. BD*(2) C16-C1719.2515. BD (2) C6–C10115. LP*(4)Ru64.38
4. BD (2) C2–C4372. BD*(1)Ru-P1110.2288. LP (3)Ru95. LP (1) C1746.13108. LP (3)Ru 111. LP (1) C103815. BD (2) C6–C10116. LP*(5)Ru16.97
6. BD (1) C3–C6372. BD*(1)Ru-P1110.8388. LP (3)Ru 100. LP*(1) C749.06108. LP (3)Ru 119. LP*(1) C616.1615. BD (2) C6–C10466. BD*(1)Ru-P1214.65
7. BD (2) C3–C6372. BD*(1)Ru-P1139.8788. LP (3)Ru 101. LP*(1) C941.74108. LP (3)Ru 483. BD*(2) C9–C1431.2716. BD (1) C6–C11116. LP*(5)Ru10.69
14. BD (2) C7–C9103. LP*(4)Ru67.1515. BD (1) C6-C7378. BD*(1)Ru-Cl1913.7617. BD (1) C6-C10461. BD*(1)Ru-Cl2015.1529. BD (2) C11–C19115. LP*(4)Ru69.89
14. BD (2) C7–C9104. LP*(5)Ru20.922. BD (1) C9–C17 99. LP*(4)Ru14.4824. BD (1) C9-C14460. BD*(1)Ru-Cl1916.0729. BD (2) C11–C19116. LP*(5)Ru23.38
14. BD (2) C7–C9372. BD*(1)Ru-P1110.2133. BD (2) C14–C18377. BD*(1)Ru-P1135.4425. BD (2) C9-C14460. BD*(1)Ru-Cl1952.344. BD (2) C18–C21466. BD*(1)Ru-P1238.6
92. LP (1) Cl5 103. LP*(4)Ru10.93 95. LP (1) C1799. LP*(4)Ru45.9639. BD (1) C16-C17459. BD*(1)Ru-P1311.35108. LP (2) O16 115. LP*(4)Ru22.23
92. LP (1) Cl5 104. LP*(5)Ru13.0195. LP (1) C17 378. BD*(1)Ru-Cl1913.1740. BD (2) C16-C17459. BD*(1)Ru-P1331.97108. LP (2) O16 116. LP*(5)Ru33.01
95. LP (4) Cl5 103. LP*(4)Ru105.1892. LP (2) O899. LP*(4)Ru51.52111. LP (1) C10 461. BD*(1)Ru-Cl2041.72111. LP (1) Cl23 115. LP*(4)Ru12.65
95. LP (4) Cl5 104. LP*(5)Ru54.32      111. LP (1) Cl23 116. LP*(5)Ru11.17
95. LP (4) Cl5 372. BD*(1)Ru-P1113.89      114. LP (4) Cl23 115. LP*(4)Ru104.34
98. LP (1) Cl17 103. LP*(4)Ru10.93      114. LP (4) Cl23 116. LP*(5)Ru44.64
98. LP (1) Cl17 104. LP*(5)Ru13.01      114. LP (4) Cl23 466. BD*(1)Ru-P1212.83
101. LP (4) Cl17 103. LP*(4)Ru105.16         
101. LP (4) Cl17 104. LP*(5)Ru54.31         
101. LP (4) Cl17 372. BD*(1)Ru-P1113.89         
The orbital analyses in the table are defined in terms of the second perturbation energy or stability energy (  in kcal/mol).