THEORETICAL STUDY OF ONE-ELECTRON REDUCTION AND OXIDATION POTENTIALS OF N-HETEROCYCLIC COMPOUNDS
DOI:
https://doi.org/10.1007/1556Ключевые слова:
N-heterocyclic compounds, DFT calculations, electrochemistry, redox potential, solvationАннотация
Computational protocols that successfully predict standard reduction potentials of N-heterocyclic compounds in dimethyl formamide and their standard oxidation potentials in acetonitrile were developed. Different solvation models were verified in conjunction with the MPWB1K/6-31+G(d) level of Density Functional Theory. For reduction potentials calculations, the PCM(UA0) and SMD(Bondi) models were used to compute solvation energies of neutral forms and anion-radical forms, respectively. For oxidation potentials calculations, the best results were obtained by a combination of SMD(UAHF) and PCM(Bondi) models to compute solvation energies of neutral forms and cation-radical forms, respectively. The mean absolute deviations (MAD) and root mean square errors (RMSE) of the current theoretical models for reduction potentials were found to be 0.09 V and 0.10, respectively, and for oxidation potentials MAD = 0.12 V and RMSE = 0.16.
How to Cite
Sviatenko, L. K.; Gorb, L.; Hill, F. C.; Leszczynska, D.; Leszczynski, J. Chem. Heterocycl. Compd. 2014, 50, 311. [Khim. Geterotsikl. Soedin. 2014, 341.]
For this article in the English edition see DOI 10.1007/s10593-014-1484-5
