Abstract
In this article the role played by the effective core potential (Pt atom) on the evaluation of basis set superposition error (BSSE) and interaction energies for the complex between cisplatin ([Pt(NH3)2Cl2]) and water was investigated. Eight distinct spatial monomer orientations in the cisplatin-water complex were considered with the counterpoise procedure being employed to calculate the BSSE. The BSSE effect on potential energy curves, required for the determination of Lennard-Jones parameters, is also discussed. The calculations were performed at the HF, DFT (BLYP, B3LYP, BP86, PBE, PW91 functional) and MP2 level with Pople's split valence and Dunning's correlated consistent basis sets.
Highlights
IntroductionCis-DDP, has become of outmost importance in chemistry during the last decades due to its intense use in the chemotherapy of cancer.[1] The drug mechanism of action has been the subject of several experimental studies in chemical and biological areas,[2,3,4] along with a number of theoretical works.[5,6,7,8,9] In a recent study[10] we have emphasized the importance of the intermolecular interactions between cisplatin and water molecule as a pre-step to the hydrolysis reaction which plays an important role in the drug mechanism of action
Cisplatin, cis-DDP, has become of outmost importance in chemistry during the last decades due to its intense use in the chemotherapy of cancer.[1]
The relative contributions to basis set superposition error (BSSE) from cisplatin and water found at the Density Functional Theory (DFT) level are similar to the HF values with the same basis set
Summary
Cis-DDP, has become of outmost importance in chemistry during the last decades due to its intense use in the chemotherapy of cancer.[1] The drug mechanism of action has been the subject of several experimental studies in chemical and biological areas,[2,3,4] along with a number of theoretical works.[5,6,7,8,9] In a recent study[10] we have emphasized the importance of the intermolecular interactions between cisplatin and water molecule as a pre-step to the hydrolysis reaction which plays an important role in the drug mechanism of action. Finite basis sets are used in quantum mechanical calculations of interaction energy, and the proximity between the monomers involved in the complex formation leads to the so-called BSSE.[12] This error is associated with the incompleteness of the monomer’s basis set leading to an artificial overestimation of the complex. An Investigation of the BSSE Effect on the Evaluation of Ab Initio Interaction Energies
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