期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 139, 期 12, 页码 -出版社
SPRINGER
DOI: 10.1007/s00214-020-02694-w
关键词
DFT; Benchmarking; Arsenoplatin; Platinum; Metal-based anticancer drugs
Seven different density functionals, including GGAs, meta-GGAs, hybrids and range-separated hybrids, and considering Grimme's empirical dispersion correction (M06-L, M06-2X, PBE0, B3LYP, B3LYP-D3, CAM-B3LYP, omega B97X) have been tested for their performance in the prediction of molecular structures, energies and energy barriers for a class of newly developed antitumor platinum complexes involving main group heavy elements such as arsenic. The calculated structural parameters, energies and energy barriers have been compared to the available experimental data. The results show that range-separated hybrid functionals CAM-B3LYP and omega B97X give good results in predicting both geometrical parameters and isomerization energies and barrier heights and are promising new tools for the theoretical study of novel platinum(II) arsenic compounds.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据