Bond energies (Pt-NH 3 , Pt-Cl) and proton affinity of cisplatin: A density functional theory approach
The energies of the Pt-NH3 and Pt-Cl bonds of cisplatin are calculated by means of a density functional theory method with the B3LYP functional and various basis sets. The calculated bond energies of 37.38 kcal.mol-1 and 64.35 kcal.mol-1 for Pt-NH3 and Pt-Cl, respectively, agree well with the experimental values (37.28 kcal.mol-1 and 69.31 kcal.mol-1 respectively) derived from enthalpy changes. The proton and lithium ion affinities of cisplatin are also obtained with the B3LYP functional....[Show more]
|Collections||ANU Research Publications|
|Source:||Journal of Structural Chemistry|
|01_Juhasz_Bond_energies_(Pt-NH_3_,_2012.pdf||150.23 kB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.