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Protonated o-semiquinone radical as a mimetic of the humic acids native radicals: a DFT approach to the molecular structure and EPR properties.
Autorzy
Rok wydania
2012
Czasopismo
Geochimica et Cosmochimica Acta
Numer woluminu
86
Strony
384-391
DOI
10.1016/j.gca.2012.03.010
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Organic radicals are known to be an indispensable component of the humic acids (HA) structure. In HA two forms of radicals, stable (native) and short-lived (transient), are identified. Importantly, these radical forms can be easily differentiated by electron paramagnetic resonance (EPR) spectroscopy. This article provides a DFT-based insight into the electronic and molecular structure of the native radicals. The molecular models including an increase of the radical aromaticity and the hydrogen bonding between the radical and other functional groups of HA are taken under investigation. In consequence the interesting pieces of information on the structure of the native radical centers in HA are revealed and discussed, especially in terms of differences between the electronic structure of the native and transient forms.