Effect of molecular properties on the photocatalytic degredation rates of pyridazine
Küçük Resim Yok
Tarih
2014
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
International Congress of Chemistry and Environment
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, with the intention of determining the primary intermediates, the photocatalytic degradation reaction of pyridazine which has been accepted as the pollutant was modelled. Geometry optimizations of the reactants, the product radicals, the pre-reactive and the transition state complexes were performed for all the possible reaction paths. The Hartree-Fock calculations were carried out on HF/6-31G? basis set. Based on the results of the quantum mechanical calculations, the rate constants for all the possible reaction paths were calculated by means of the Transition State Theory. The difference in the rates of reaction paths were explained in terms of the presence of hydrogen bonds in the transition state complexes.
Açıklama
Anahtar Kelimeler
Hartree-Fock, OH radicals, Pyridazine, Reaction mechanisms, catalysis, chemical pollutant, hydroxyl radical, molecular analysis, optimization, organic compound, photochemistry, photodegradation, quantum mechanics
Kaynak
Research Journal of Chemistry and Environment
WoS Q Değeri
Scopus Q Değeri
Q4
Cilt
18
Sayı
9
