Department of Chemistry, Texas A&M University, P.O. Box 30012, College Station, Texas 77842-3012, USA.
J Chem Phys. 2013 May 28;138(20):204308. doi: 10.1063/1.4807083.
We present scattering calculations of electron collisions with the platinum-containing compound cis-diamminedichloroplatinum (CDDP), commonly known as cisplatin, between 0.5 eV and 6 eV, and the corresponding isolated Pt atom from 0.1 eV to 10 eV. We find evidence of resonances in e(-)-CDDP scattering, using an ab initio description of the target. We computed scattering matrix elements from equations incorporating exchange and polarization effects through the use of the static-exchange plus density functional correlation potential. Additionally, we made use of a purely local adiabatic model potential that allows Siegert eigenstates to be calculated, thereby allowing inspection of the possible resonant scattering wave functions. The total cross section for electron scattering from (5d(10)) (1)S Pt displays a large magnitude, monotonic decay from the initial collision energies, with no apparent resonance scattering features in any scattering symmetry. By contrast, the e(-)-CDDP scattering cross section shows a small feature near 3.8 eV, which results from a narrow, well localized resonance of b2 symmetry. These findings are then related to the possible electron-mediated mechanism of the action of CDDP on DNA replication as suggested by recent experiments.
我们提出了电子与含铂化合物顺式-二氨二氯铂（CDDP），通常称为顺铂，在 0.5 eV 至 6 eV 之间，以及相应的孤立 Pt 原子在 0.1 eV 至 10 eV 之间的散射计算。我们使用目标的从头算描述找到了 e(-)-CDDP 散射中的共振证据。我们通过使用静态交换加密度泛函相关势能的方程计算了散射矩阵元，其中包括交换和极化效应。此外，我们还利用了纯粹的局部绝热模型势能，可以计算 Siegert 本征态，从而可以检查可能的共振散射波函数。（5d(10)) (1)S Pt 电子散射的总截面显示出大的幅度，从初始碰撞能量单调衰减，在任何散射对称中都没有明显的共振散射特征。相比之下，e(-)-CDDP 散射截面在 3.8 eV 附近显示出一个小特征，这是由 b2 对称性的狭窄、局部化的共振引起的。这些发现与最近的实验提出的 CDDP 对 DNA 复制的可能的电子介导机制有关。
