Kur, KatarzynaKowalska-Baron, AgnieszkaMiller, Ewa2024-08-202018Kur, K., Kowalska-Baron, A., & Miller, E. (2018). The DFT study on the electronic structure of boronic acid derivatives and its esters with fructose . Biotechnology and Food Science, 82(1), 29-39. https://doi.org/10.34658/bfs.2018.82.1.29-392299-6818http://hdl.handle.net/11652/5429https://doi.org/10.34658/bfs.2018.82.1.29-39Theoretical investigations are carried out to examine the geometrical structure and parameters of electron transitions to the lowest excited states of two boronic acid derivatives: 3-aminophenylboronic acid and 3-(acetamidomethyl)phenyl boronic acid and its cycling esters with fructose, using the DFT based 6-31 G(d,p) method. The most stable ester isomer of each acid has been selected. Predicted excitation wavelength are shorter (less than 0.5 eV) than experimental ones, what is in a good agreement considering limitations of the DFT method. In case of almost every calculated molecule the analysis of electronic transitions shows that transition S0→S1 involves electron transfer mainly from the HOMO to LUMO orbital.enFair use conditionDla wszystkich w zakresie dozwolonego użytkuboronic acid derivativesTD-DFT methodboronic esters with fructosepochodne kwasu boronowegometoda TD-DFTestry boronowe z fruktoząArticleLUT LicenseLicencja PŁ10.34658/bfs.2018.82.1.29-39