Article details
Volume 82 Number 1
Katarzyna Kur*, Agnieszka Kowalska-Baron, Ewa Miller
Institute of General Food Chemistry, Lodz University of Technology, 90-924 Lodz, ul. Stefanowskiego 4/10, Poland
* 139502@edu.p.lodz.pl
Pages: 29-39
Theoretical investigations are carried out to examine the geometrical structure and parameters of electron transitions to the lowest excited states of two boronic acid derivatives: replica iwc watches 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.