The ability for DFT: B3LYP calculations using the 6-31g, lanl2dz, and cc-pVTZ basis sets to predict the electrochemical properties of twenty (20) 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives with varying degrees of cytotoxic activity in dimethylformamide (DMF) was investigated. For the 6-31g and lan12dz basis sets there was a strong correlation for the first reduction and moderate-to-low correlation of the second reduction of the diazine ring between the computational and the experimental data, with the exception of the derivative containing the nitro functionality. The four (4) nitro group derivatives are clear outliers in the overall data sets and the derivative E4 is ill-behaved. The remaining three (3) derivatives containing the nitro groups had a strong correlation between the computational and experimental data; however, the computational data falls substantially outside of the expected range.  Preliminary experimental data in DMSO and preliminary computational data from the cc-VTZ basis set will be presented. <br/>

Reduction potential measurements and predictions for twenty 3-Aryl-quinoxaline-2-carbonitrile 1,4-Di-N-oxide derivatives with known anti-tumor properties

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.