Analysis of the reaction kinetics of aminotoluene molecule through DFT method

Basit Öğe Kaydı
dc.authorscopusid57194014420
dc.authorscopusid54911752000
dc.contributor.authorEren, Bahar
dc.contributor.authorGürkan, Yelda Yalçın
dc.date.accessioned2022-05-11T14:29:58Z
dc.date.available2022-05-11T14:29:58Z
dc.date.issued2015
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description.abstractIn this study, the most probable reaction paths of aminotoluene (o-toluidine) molecule with OH radical were analyzed. The optimized geometry was calculated via Gauss View 5. Subsequently, the lowest energy status was found out through geometric optimization via Gaussian 09 programme. The geometric structure analysis and bond lengths were also calculated. This study aims to determine the most probable path for the product distribution of aminotoluene and OH radical interaction in gas phase and aqueous media. Quantum mechanical methods were used to indicate the impact of reaction rate over primary intermediate, hydroxylated intermediate, and finally the impact of water solvent. With the aim to determine the intermediates occurring at the reaction of aminotoluene degradation, geometric optimization of the reactant and transition status complexes were realized through Density Functional Theory (DFT) method. Based on the Quantum mechanical calculation, all probable rate constants of reaction paths were calculated by using Transition Status Theory (TST). For the determination of the transition status of the reaction, C-O bonds were taken as reference. Activation energy for probable reaction paths of all transition status complexes, and their most stable state were calculated from the thermodynamic perspective for the gas phase and aqueous media. The impact of water solvent was investigated by using COSMO as the solvation model.
dc.description.sponsorshipNamik Kemal University Research FoundationNamik Kemal University [NKUBAP.00.10.AR.12.05]
dc.description.sponsorshipThe authors greatly appreciate Namik Kemal University Research Foundation for financial support. Project number: NKUBAP.00.10.AR.12.05
dc.identifier.endpage858
dc.identifier.issn0324-1130
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-84958055379
dc.identifier.scopusqualityN/A
dc.identifier.startpage849
dc.identifier.urihttps://hdl.handle.net/20.500.11776/7189
dc.identifier.volume47
dc.identifier.wosWOS:000362150600019
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorEren, Bahar
dc.institutionauthorGürkan, Yelda Yalçın
dc.language.isoen
dc.publisherBulgarian Acad Science
dc.relation.ispartofBulgarian Chemical Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAminotoluene
dc.subjecthydroxyl radical
dc.subjectDFT calculation
dc.subjectTST
dc.subjectCOSMO
dc.subjectEnergies
dc.titleAnalysis of the reaction kinetics of aminotoluene molecule through DFT method
dc.typeArticle

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
Küçük Resim Yok
İsim:
7189.pdf
Boyut:
573.39 KB
Biçim:
Adobe Portable Document Format
Açıklama:
Tam Metin / Full Text
İndir

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Fen Edebiyat Fakültesi Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu