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.
Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study / Tolbatov, Iogann; Coletti, Cecilia; Marrone, Alessandro; Re, Nazzareno. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - 139:12(2020). [10.1007/s00214-020-02694-w]
Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study
Tolbatov, Iogann;
2020-01-01
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
