Research Article
Insights into the Intramolecular Properties of η6-Arene-Ru-Based Anticancer Complexes Using Quantum Calculations
Table 5
The NEDA analysis of the complexes showing the contribution of different factors to the total interaction energies (i.e., stability energies).
| | Complex 1 | Complex 2 | Complex 3 | Complex 4 |
| ES | −613.65 | −232.72 | −195.41 | −1180.24 | POL | −1005.45 | −755.32 | −631.22 | −1056.91 | XC | −865.43 | −200.66 | −178.08 | −923.35 | DEF | 2694.41 | 1567.78 | 1317.34 | 3295.35 | SE | 488.65 | 373.76 | 312.37 | 454.75 | Electrical (ES + POL + SE) | −1130.45 | −614.27 | −514.26 | −1782.4 | Charge transfer (CT) | −661.56 | −472.22 | −351.67 | −1441.76 | Core (XC + DEF − SE) | 1340.33 | 993.36 | 826.89 | 1917.24 | Total interaction () | −451.67 | −93.14 | −39.04 | −1306.93 |
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