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• W2014348306 endingPage "13608" @default.
• W2014348306 startingPage "13600" @default.
• W2014348306 abstract "Nitrogen hyperfine coupling constants (hfccs) of organic radicals have been calculated by density functional theory (DFT) methodology. The capability of the B3LYP functional, combined with 6-31G*, TZVP and EPR-III basis sets, to reproduce experimental nitrogen coupling constant data has been analyzed for 109 neutral, cationic and anionic radicals, all of them containing at least one nitrogen atom. The results indicate that the selection of the basis set plays an important role in the accuracy of DFT calculations of hfccs, mainly in relation with the composition of the primitive functions and the quantum number of those functions. The main conclusion obtained is the high reliability of the scheme B3LYP/6-31G* for the prediction of nitrogen hfccs with very low computational cost." @default.
• W2014348306 created "2016-06-24" @default.
• W2014348306 creator A5017047972 @default.
• W2014348306 creator A5058328707 @default.
• W2014348306 creator A5073707155 @default.
• W2014348306 creator A5083687057 @default.
• W2014348306 date "2006-11-23" @default.
• W2014348306 modified "2023-10-14" @default.
• W2014348306 title "Density Functional Theory Study of ¹⁴N Isotropic Hyperfine Coupling Constants of Organic Radicals" @default.
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• W2014348306 doi "https://doi.org/10.1021/jp064900z" @default.
• W2014348306 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17165888" @default.

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