Artykuły (WBiNoŻ)

Stały URI dla kolekcjihttp://hdl.handle.net/11652/147

Przeglądaj

Filtry

20181

Ustawienia

Autorsearch.filters.applied.operator.equals: search.filters.author.Kur, KatarzynaTematsearch.filters.applied.operator.equals: search.filters.subject.estry boronowe z fruktozą

collection.search.results.head

Teraz wyświetlane 1 - 1 z 1
  • Pozycja
    The DFT study on the electronic structure of boronic acid derivatives and its esters with fructose
    (Wydawnictwo Politechniki Łódzkiej, 2018) Kur, Katarzyna; Kowalska-Baron, Agnieszka; Miller, Ewa
    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.