Gülsen, A.Gürkan, Yelda Yalçın2022-05-112022-05-1120140972-0626https://hdl.handle.net/20.500.11776/7167In 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.eninfo:eu-repo/semantics/closedAccessHartree-FockOH radicalsPyridazineReaction mechanismscatalysischemical pollutanthydroxyl radicalmolecular analysisoptimizationorganic compoundphotochemistryphotodegradationquantum mechanicsArticle189142-s2.0-84928392405Q4