The DFT study on the electronic structure of boronic acid derivatives and its esters with fructose

• Autorzy: Kur K. , Kowalska-Baron A. , Miller E.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

boronic acid derivatives; TD-DFT method; boronic esters with fructose

PL

pochodne kwasu boronowego; metoda TD-DFT; estry boronowe

• Wydawca: Wydawnictwo Politechniki Łódzkiej
• Czasopismo: Biotechnology and Food Science
• Rocznik: 2018
• Tom: Vol. 82, nr 1
• Strony: 29--39
• Opis fizyczny: Bibliogr. 23 poz., il. kolor.

Twórcy

autor

Kur K.

• Institute of General Food Chemistry, Lodz University of Technology, 90-924 Lodz, ul. Stefanowskiego 4/10, Poland

autor

Kowalska-Baron A.

• Institute of General Food Chemistry, Lodz University of Technology, 90-924 Lodz, ul. Stefanowskiego 4/10, Poland

autor

Miller E.

• Institute of General Food Chemistry, Lodz University of Technology, 90-924 Lodz, ul. Stefanowskiego 4/10, Poland

Bibliografia

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Uwagi

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2018).