Pregled bibliografske jedinice broj: 267681
Addition of OH radical to halogenated aromatic hydrocarbons
Addition of OH radical to halogenated aromatic hydrocarbons // 1st south european workshop on practical approaches to computational biology
Opatija, Hrvatska, 2005. (poster, nije recenziran, sažetak, ostalo)
CROSBI ID: 267681 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Addition of OH radical to halogenated aromatic hydrocarbons
Autori
Kovačević, Goran ; Sabljić, Aleksandar
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, ostalo
Skup
1st south european workshop on practical approaches to computational biology
Mjesto i datum
Opatija, Hrvatska, 01.09.2005. - 04.09.2005
Vrsta sudjelovanja
Poster
Vrsta recenzije
Nije recenziran
Ključne riječi
OH radical; atmosphere; halogenated aromatic compounds
Sažetak
Reaction of OH radical with fluorinated and chlorinated benzene is considered a model reaction for the atmospheric degradation of halogenated aromatic toxic pollutants (dioxins, biphenils...). The addition of OH radical to fluorinated and chlorinated benzene has been investigated by using Moller-Plesset ab initio (MP2/6-31+G(d, p)) and B3LYP density functional calculations (B3LYP/6-31G(d, p)). The geometries of prereaction complexes, transition states, and products are determined for addition on all possible positions on the aromatic ring. Arrhenius rate constants are calculated for these reactions.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
