Nucleophile Cisplatin BNP3029
OH2 27.7
23.8b, 24.1c,24.3±1.5d
28.6
Guanine 21.1
23.4e
24.0
Adenine 30.3 34.5
SCH3-1 14.9 15.7
SHCH3 27.8 29.3
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.
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.