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• W2155691737 abstract "NMR calculations on oxidized lumiflavin using density functional theory (DFT) reveal that methods including electron correlation show significant improvements in the flavin carbon and nitrogen NMR shieldings over uncorrelated Hartree−Fock (HF) results. In particular, the GIAO B3PW91//B3PW91 cc-pVTZ NMR shielding of the important N5 reactive center shows an improvement of 60.7 ppm over GIAO HF//B3PW91 cc-pVTZ, bringing it to within 6.1 ppm of the solvent-corrected experimental value. While the N5 center becomes dramatically shielded upon going from HF to correlated NMR shieldings, with the exception of C10a, all other NMR resonances are systematically deshielded. The nitrogens N1, N3, and N10 become deshielded by 23−26 ppm, and carbons become deshielded by an average of 5.2 ppm, bringing them into better agreement with experiment. Similar results are obtained with the significantly smaller 6-311G(d,p) basis set. The effects of electron correlation through the flavin geometry are also evident. The geometrie..." @default.
• W2155691737 created "2016-06-24" @default.
• W2155691737 creator A5062765587 @default.
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• W2155691737 date "2002-12-31" @default.
• W2155691737 modified "2023-09-23" @default.
• W2155691737 title "NMR Shieldings and Electron Correlation Reveal Remarkable Behavior on the Part of the Flavin N₅ Reactive Center" @default.
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• W2155691737 doi "https://doi.org/10.1021/jp022005j" @default.
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