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 1 | Complex 2 | Complex 3 | Complex 4 | Donor | Acceptor | | Donor | Acceptor | | Donor | Acceptor | | Donor | Acceptor | |
| 90. LP (2)Ru | 378. BD*(2) C3–C6 | 22.42 | 87. LP (2)Ru | 90. LP (1) C6 | 14.91 | 1. BD (1)Ru-P13 | 460. BD*(1)Ru-Cl19 | 11.88 | 102. LP (2)Ru | 494. BD*(2) C11–C19 | 10.06 | 91. LP (3)Ru | 375. BD*(2) C2–C4 | 25.07 | 87. LP (2)Ru | 100. LP*(1) C7 | 11.99 | 1. BD (1)Ru-P13 | 461. BD*(1)Ru-Cl20 | 11.88 | 102. LP (2)Ru | 509. BD*(2) C18–C21 | 18.79 | 91. LP (3)Ru | 385. BD*(2) C7–C9 | 25.08 | 87. LP (2)Ru | 101. LP*(1) C9 | 23 | 107. LP (2)Ru | 111. LP (1) C10 | 18.88 | 103. LP (3)Ru | 480. BD*(2) C6–C10 | 22.1 | 4. BD (2) C2–C4 | 103. LP*(4)Ru | 67.13 | 87. LP (2)Ru | 409. BD*(2) C14–C18 | 19.88 | 107. LP (2)Ru | 119. LP*(1) C6 | 29.14 | 103. LP (3)Ru | 494. BD*(2) C11–C19 | 21.2 | 4. BD (2) C2–C4 | 104. LP*(5)Ru | 20.9 | 88. LP (3)Ru | 90. LP (1) C6 | 10.98 | 107. LP (2)Ru | 498. BD*(2) C16-C17 | 19.25 | 15. BD (2) C6–C10 | 115. LP*(4)Ru | 64.38 | 4. BD (2) C2–C4 | 372. BD*(1)Ru-P11 | 10.22 | 88. LP (3)Ru | 95. LP (1) C17 | 46.13 | 108. LP (3)Ru | 111. LP (1) C10 | 38 | 15. BD (2) C6–C10 | 116. LP*(5)Ru | 16.97 | 6. BD (1) C3–C6 | 372. BD*(1)Ru-P11 | 10.83 | 88. LP (3)Ru | 100. LP*(1) C7 | 49.06 | 108. LP (3)Ru | 119. LP*(1) C6 | 16.16 | 15. BD (2) C6–C10 | 466. BD*(1)Ru-P12 | 14.65 | 7. BD (2) C3–C6 | 372. BD*(1)Ru-P11 | 39.87 | 88. LP (3)Ru | 101. LP*(1) C9 | 41.74 | 108. LP (3)Ru | 483. BD*(2) C9–C14 | 31.27 | 16. BD (1) C6–C11 | 116. LP*(5)Ru | 10.69 | 14. BD (2) C7–C9 | 103. LP*(4)Ru | 67.15 | 15. BD (1) C6-C7 | 378. BD*(1)Ru-Cl19 | 13.76 | 17. BD (1) C6-C10 | 461. BD*(1)Ru-Cl20 | 15.15 | 29. BD (2) C11–C19 | 115. LP*(4)Ru | 69.89 | 14. BD (2) C7–C9 | 104. LP*(5)Ru | 20.9 | 22. BD (1) C9–C17 | 99. LP*(4)Ru | 14.48 | 24. BD (1) C9-C14 | 460. BD*(1)Ru-Cl19 | 16.07 | 29. BD (2) C11–C19 | 116. LP*(5)Ru | 23.38 | 14. BD (2) C7–C9 | 372. BD*(1)Ru-P11 | 10.21 | 33. BD (2) C14–C18 | 377. BD*(1)Ru-P11 | 35.44 | 25. BD (2) C9-C14 | 460. BD*(1)Ru-Cl19 | 52.3 | 44. BD (2) C18–C21 | 466. BD*(1)Ru-P12 | 38.6 | 92. LP (1) Cl5 | 103. LP*(4)Ru | 10.93 | 95. LP (1) C17 | 99. LP*(4)Ru | 45.96 | 39. BD (1) C16-C17 | 459. BD*(1)Ru-P13 | 11.35 | 108. LP (2) O16 | 115. LP*(4)Ru | 22.23 | 92. LP (1) Cl5 | 104. LP*(5)Ru | 13.01 | 95. LP (1) C17 | 378. BD*(1)Ru-Cl19 | 13.17 | 40. BD (2) C16-C17 | 459. BD*(1)Ru-P13 | 31.97 | 108. LP (2) O16 | 116. LP*(5)Ru | 33.01 | 95. LP (4) Cl5 | 103. LP*(4)Ru | 105.18 | 92. LP (2) O8 | 99. LP*(4)Ru | 51.52 | 111. LP (1) C10 | 461. BD*(1)Ru-Cl20 | 41.72 | 111. LP (1) Cl23 | 115. LP*(4)Ru | 12.65 | 95. LP (4) Cl5 | 104. LP*(5)Ru | 54.32 | | | | | | | 111. LP (1) Cl23 | 116. LP*(5)Ru | 11.17 | 95. LP (4) Cl5 | 372. BD*(1)Ru-P11 | 13.89 | | | | | | | 114. LP (4) Cl23 | 115. LP*(4)Ru | 104.34 | 98. LP (1) Cl17 | 103. LP*(4)Ru | 10.93 | | | | | | | 114. LP (4) Cl23 | 116. LP*(5)Ru | 44.64 | 98. LP (1) Cl17 | 104. LP*(5)Ru | 13.01 | | | | | | | 114. LP (4) Cl23 | 466. BD*(1)Ru-P12 | 12.83 | 101. LP (4) Cl17 | 103. LP*(4)Ru | 105.16 | | | | | | | | | | 101. LP (4) Cl17 | 104. LP*(5)Ru | 54.31 | | | | | | | | | | 101. LP (4) Cl17 | 372. BD*(1)Ru-P11 | 13.89 | | | | | | | | | |
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The orbital analyses in the table are defined in terms of the second perturbation energy or stability energy ( in kcal/mol).
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