APPLICATION OF DFT B3LYP/GIAO AND B3LYP/CSGT METHODS FOR INTERPRETATION OF NMR SPECTRA OF FLAVONOIDS

Accurate predictions of ¹H (rms.±0.1 ppm) and ¹³C (rms.±2 ppm) NMR chemical shifts are achieved for several flavonoids belonging to flavanones, flavones and flavonols through empirical scaling of shieldings calculated from GIAO and CSGT theory by means of computationally inexpensive DFT B3LYP/6-31G**// B3LYP/6-31G** method. It was shown that the GIAO method better reproduces the experimental values of the chemical shifts for flavonoids studied than the CSGT method, especially for ¹H NMR signals. It is demonstrated on the basis of the method proposed that the experimental NMR data recorded during kaempferol oxidation can be assigned to the compound with 3(2H)-benzofuranone moiety. The results indicate that the calculated NMR chemical shifts can find application in rapid and unequivocal identification of unknown bioactive low-mass compounds in food.

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eISSN:	2083-6007
ISSN:	1230-0322

W latach 2022-2024 kwartalnik naukowy Polish Journal of Food and Nutrition Sciences realizuje projekt nr RCN/SP/0520/2021/1 finansowany ze środków budżetu państwa – Ministerstwo Edukacji i Nauki w ramach programu „Rozwój czasopism naukowych”. Dofinansowanie wynosi 120 000 zł. W ramach projektu podejmowane są działania zmierzające do podniesienia poziomu praktyk wydawniczych i edytorskich, zwiększenia wpływu czasopism na rozwój nauki oraz utrzymania się czasopism w międzynarodowym obiegu naukowym.

In the years 2022-2024, the scientific quarterly Polish Journal of Food and Nutrition Sciences accomplishes a project no. RCN/SP/0520/2021/1 financed from the state budged – Ministry of Education and Science Republic of Poland in the framework of a program “Development of scientific journals”. The financing amounts to 120,000 PLN. The program aims at improving the level of publishing and editing practices, increasing the impact of scientific journals on science development, and extending the international range of scientific journals.