- Tytuł:
- The DFT study on the electronic structure of boronic acid derivatives and its esters with fructose
- Autorzy:
-
Kur, K.
Kowalska-Baron, A.
Miller, E. - Powiązania:
- https://bibliotekanauki.pl/articles/410471.pdf
- Data publikacji:
- 2018
- Wydawca:
- Politechnika Łódzka. Wydawnictwo Politechniki Łódzkiej
- Tematy:
-
boronic acid derivatives
TD-DFT method
boronic esters with fructose
pochodne kwasu boronowego
metoda TD-DFT
estry boronowe - Opis:
- 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: 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.
- Źródło:
-
Biotechnology and Food Science; 2018, 82, 1; 29-39
2084-0136
2299-6818 - Pojawia się w:
- Biotechnology and Food Science
- Dostawca treści:
- Biblioteka Nauki
Artykuł