Repozytorium
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Kolekcje
Inne
Theoretical studies on the molecular structure, conformational preferences, topological and vibrational analysis of allicin.
Autorzy
Rok wydania
2016
Czasopismo
Numer woluminu
644
Strony
5-13
DOI
10.1016/j.cplett.2015.11.038
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The molecular structure, conformational preferences, topological and vibrational analysis of allicin has been investigated at two different approaches. Calculations have been carried out on static (DFT and MP2) levels with an assortment of Dunning's basis sets and dynamic CPMD simulations. In this both case within the isolated molecule approximation. The results point out that at least twenty different conformers coexist on the PES as confirmed by the flexible character of this molecule. The topological analysis of ELF showed very similar nature of the S—S and S—O bonds. The infrared spectrum has been calculated, and a comparative vibrational analysis has been performed.
Słowa kluczowe
Allicin, Garlic, 2-Propene-1-sulphinothioic acid S-2-propenyl ester, Disulphides, Disulphide bond (bridge), Car–Parrinello molecular dynamics (CPMD), Electron localization function (ELF), Potential energy surface (PES)
Adres publiczny
http://dx.doi.org/10.1016/j.cplett.2015.11.038
Strona internetowa wydawcy
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