Repozytorium
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Kolekcje
Inne
Conformational isomerism of pyridoxal : infrared matrix isolation and theoretical studies.
Autorzy
Rok wydania
2015
Czasopismo
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Numer woluminu
135
Strony
1099-1106
DOI
10.1016/j.saa.2014.07.067
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
A combined matrix isolation FTIR and theoretical DFT/B3LYP/6-311++G(2p,2d) study of pyridoxal was performed. The calculations resulted in five stable PLHB conformers stabilized by intramolecular O-H⋯O bonding between phenolic OH and carbonyl C=O groups and another thirteen conformers in which OH or/and aldehyde groups are rotated by 180° around CO or/and CC bonds leading, respectively, to formation of PLO, PLA and PLOA conformers. The analysis of the spectra of the as-deposited matrix indicated that two most stable PLHB1 and PLHB2 conformers with intramolecular hydrogen bond are present in the matrix. The exposure of the PL/Ar matrix to mercury lamp radiation (λ>345 nm) induced conformational change of PLHB isomers to PLOA ones.
Słowa kluczowe
pyridoxal, infrared spectra, Matrix isolation, Conformational isomerism, DFT calculation
Adres publiczny
http://dx.doi.org/10.1016/j.saa.2014.07.067
Strona internetowa wydawcy
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