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aThermal corrections to the free energies were obtained from frequency calculations at 25 ºC and 1 atm. When comparing the calculated activation energy barriers with experimental data, the calculated energy barriers were corrected for liquid-phase concentrations of 1 mol/L by subtracting 1.9 kcal/mol from the calculated activation energy barriers. bSee reference 34. cSee reference 33. dSee reference 12. eSee reference 35. |
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Table 4: Activation free energiesa for the nucleophilic attack of water on cisplatin and BNP3029; or for the nucleophilic attack on monoaquated cisplatin or BNP3029 by guanine, adenine, thiolate and thiol. Bold numbers refer to the experimental activation free energies. |