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DFT Investigations of Antioxidant Activity of Alizarin Red S
DFT ispitivanje antioksidativne aktivnosti alizarina Red S
dc.creator | Marković, Zoran | |
dc.creator | Milenković, D | |
dc.creator | Djorović, J | |
dc.creator | Jeremić, S | |
dc.date.accessioned | 2020-12-17T23:12:22Z | |
dc.date.available | 2020-12-17T23:12:22Z | |
dc.date.issued | 2014 | |
dc.identifier.uri | http://aspace.agrif.bg.ac.rs/handle/123456789/5567 | |
dc.description.abstract | Density functional theory calculations were performed to evaluate the antioxidant activity of alizarin red S molecule. The conformational behavior of molecule were analysed at the M06-2X/6-311++G(d,p) method. The most stable conformer of alizarin red S has two IHBs. The expected antioxidant activity of alizarin red S was justified from ionization potential (IPs) and homolytic O-H bond dissociation enthalpy (BDEs) values. Heterolytic O-H bond cleavages (proton dissociation enthalpies, PDEs) were also computed. Calculated IP, BDE, and PA values suggested that one-step H atom transfer (HAT), rather than SPLET or SET-PT, would be the most favored mechanism for explaining the antioxidant activity of alizarin red S in gas phase. In aqueous solution all of three mechanisms were competitive. | en |
dc.description.abstract | Upotrebom DFT metode vršena su izračunavanja u cilju određivanja antioksidativne aktivnosti alizarina red S. Konformaciona priroda molekula analizirana ispitana je primenom M06-2X/6-311++G(d,p) metoda. Najstabilniji konformer alizarina red S ima dve unutrašnje vodonične veze. Očekivana antioksidativna aktivnost alizarina red S određena je izračunavanjem vrednosti jonizacionih potencijala (IP) i i vrednosti entalpija homolitičkog raskidanja O-H veza (BDE). Vrednosti entalpije heterolitičkog raskidanja O-H veza (entalpije disocijacije protona, PDE), su takođe izračunate. Izračunate IP, BDE i PA vrednosti ukazuju na to da je jednostepeni transfer H-atoma (HAT), pre nego SPLET ili SET-PT mehanizam, favorizovan u pogledu antioksidativne aktivnosti alizarina red S u gasnoj fazi. U vodenom rastvoru, sva tri mehanizma su konkurentna. | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172015/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/174028/RS// | |
dc.rights | openAccess | |
dc.source | 19. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 07.- 08. 03. 2014. | |
dc.subject | alizarin red S | sr |
dc.subject | DFT | sr |
dc.subject | antioxidativity | sr |
dc.subject | BDE | sr |
dc.subject | IP | sr |
dc.subject | antioksidativnost | sr |
dc.title | DFT Investigations of Antioxidant Activity of Alizarin Red S | en |
dc.title | DFT ispitivanje antioksidativne aktivnosti alizarina Red S | sr |
dc.type | conferenceObject | |
dc.rights.license | ARR | |
dc.identifier.fulltext | http://aspace.agrif.bg.ac.rs/bitstream/id/4066/5564.pdf | |
dc.identifier.rcub | https://hdl.handle.net/21.15107/rcub_agrospace_5567 | |
dc.type.version | publishedVersion |