Theoretical study of the potential energy surface for the interaction of cisplatin and their aquated species with water

DOI PDF 被引用文献2件
  • Juliana Fedoce Lopes
    Universidade Federal de Minas Gerais 1 Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química-ICEx, , Minas Gerais 31270-901, Brazil
  • Willian R. Rocha
    Universidade Federal de Minas Gerais 1 Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química-ICEx, , Minas Gerais 31270-901, Brazil
  • Hélio F. Dos Santos
    Universidade Federal de Juiz de Fora 2 Núcleo de Estudos em Química Computacional (NEQC), Departamento de Química-ICE, , Minas Gerais 36036-330, Brazil
  • Wagner B. De Almeida
    Universidade Federal de Minas Gerais 1 Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química-ICEx, , Minas Gerais 31270-901, Brazil

書誌事項

公開日
2008-04-28
DOI
  • 10.1063/1.2909979
公開者
AIP Publishing

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<jats:p>In this work, a systematic study of the interaction of neutral cisplatin ([Pt(NH3)2Cl2]) and their charged aquated species ([Pt(NH3)2Cl(H2O)]+ and [Pt(NH3)2(H2O)2]2+) with water was carried out. The potential energy surface (PES) was analyzed by considering 35 spatial orientations for the interacting species. The calculations were performed at various levels of theory including Møller–Plesset fourth order perturbation theory and density functional theory (DFT-B3LYP) using extended basis sets. Lennard–Jones (12-6) plus Coulomb classical potential was also used to assess the repulsion-dispersion and electrostatic contributions. The effect of atomic charges on the interaction energies is discussed using Mülliken, charges from electrostatic potential grid method and natural bond orbital schemes. The outcomes show that the electrostatic term plays a primary role on the calculation of interaction energies, with the absolute values of atomic charges from different approaches significantly affecting the overall interaction. Unusual results were revealed by basis set superposition error calculations for the structures located on the platinum-water PES.</jats:p>

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