{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T01:44:10Z","timestamp":1760147050502,"version":"build-2065373602"},"reference-count":36,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2023,1,7]],"date-time":"2023-01-07T00:00:00Z","timestamp":1673049600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>The ability of density functional theory (DFT) using the functional B3LYP with the cc-pVTZ basis set to accurately predict the electrochemical properties of 20 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives in dimethylformamide (DMF) was investigated and compared to previous predictions from B3LYP\/6-31G and B3LYP\/lanl2dz. The B3LYP\/cc-pVTZ method was an improvement over the B3LYP\/6-31G and B3LYP\/lanl2dz methods as it was able to predict the first reduction potential of the diazine ring (wave 1) for all of the 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives accurately. The B3LYP\/cc-pVTZ predicted electrochemical potentials had a strong correlation to experimental values for wave 1. None of the methods demonstrated the ability to predict the nitro wave reduction potential for derivatives containing a nitro group. B3LYP\/cc-pVTZ predicted electrochemical potentials for the second reduction of the diazine ring (wave 2) had a low correlation to the experimental values for the derivatives without a nitro group and no correlation of the derivatives when the nitro group was included in the analysis.<\/jats:p>","DOI":"10.3390\/computation11010009","type":"journal-article","created":{"date-parts":[[2023,1,9]],"date-time":"2023-01-09T07:28:10Z","timestamp":1673249290000},"page":"9","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Improved Computational Prediction of the Electrochemical Reduction Potential of Twenty 3-Aryl-Quinoxaline-2-Carbonitrile 1,4-Di-N-Oxide Derivatives"],"prefix":"10.3390","volume":"11","author":[{"given":"Shambhu","family":"Bhattarai","sequence":"first","affiliation":[{"name":"Department of Chemistry and Physics, Southeast Missouri State University, Cape Girardeau, MO 63701, USA"}]},{"given":"Pradeep","family":"Mareta","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Physics, Southeast Missouri State University, Cape Girardeau, MO 63701, USA"}]},{"given":"Philip W.","family":"Crawford","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Physics, Southeast Missouri State University, Cape Girardeau, MO 63701, USA"}]},{"given":"Jonathan M.","family":"Kessler","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Physics, Southeast Missouri State University, Cape Girardeau, MO 63701, USA"}]},{"given":"Christina M.","family":"Ragain","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Physics, Southeast Missouri State University, Cape Girardeau, MO 63701, USA"}]}],"member":"1968","published-online":{"date-parts":[[2023,1,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1310","DOI":"10.1021\/acs.chemrestox.6b00133","article-title":"Radical chemistry and cytotoxicity of bioreductive 3-substituted quinoxaline di-N-Oxides","volume":"29","author":"Anderson","year":"2016","journal-title":"Chem. 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