Izračun parametara i simulacija EPR spektara dušikovih radikala

master's thesis

• Title (english): The calculation and the simulation of EPR parameters for the nitrogen-centered radicals
• Author: Dominik Šutalo
• Mentor: Davor Šakić (mentor)
• Committee member: Davor Šakić (predsjednik povjerenstva)
• Committee member: Erim Bešić (član povjerenstva)
• Committee member: Valerije Vrček (član povjerenstva)
• Granter: University of Zagreb; Faculty of Pharmacy and Biochemistry; (Department of analytical chemistry); Zagreb
• Defense date and country: 2024-06-21, Croatia
• Scientific / art field, discipline and subdiscipline: BIOMEDICINE AND HEALTHCARE; Pharmacy; Pharmacy

Abstract

Dušikovi slobodni radikali i reaktivne dušikove specije posjeduju različite funkcije u živim organizmima. Radikalne specije su zbog svojih svojstava kratkoživuće i niske stabilnosti, što zahtjeva primjenu različitih kemijskih metoda u istraživanju i opisivanju funkcije radikala.
U ovom radu, opisana su fundamentalna načela elektronske paramagnetske rezonancije, njene primjene u biološkim ispitivanjima. Također, opisane i primijenjene su metode računalne kemije u svrhu dobivanja parametara karakterističnih za elektronsku paramagnetsku rezonanciju, jednu od esencijalnih metoda u analizi anorganskih i organskih slobodnih radikala.
Dušikovi radikali analizirani u ovom radu podijeljeni su u šest skupina ovisno o prirodi supstituenata na dušikovom radikalnom središtu, s tablično prikazanim EPR vrijednostima za pojedini radikal te vrijednostima energije disocijacije veze.
Odabrani spektri za pojedine radikale vizualizirani su u VisualEPR programu i uspoređeni s eksperimentalno dostupnim EPR spektrima, te se pokazalo značajno poklapanje između spektara.

Abstract (english)

Nitrogen-centered radicals, as well as reactive nitrogen species possess a variety of important roles in living organisms. A short longevity and a low stability, as key features of free radicals prompt the implementation of different methods in chemistry as tools in the research of free radicals.
This paper describes the fundamentals of electron paramagnetic resonance and its application in biological research. Furthermore, the methods of computational chemistry are described and utilized in order to yield the characteristic parameters of electron paramagnetic resonance – one of the essential methods in the analysis of inorganic and organic free radicals.
Nitrogen-centered radicals analyzed in this paper are divided in six groups according to the characteristics of the substituents. The results are presented in six tables with EPR parameters and bond dissociation energies given for each radical.
The calculated spectra were visualized with VisualEPR programme and supplemented with a database comparison to their experimental counterparts for a number of nitrogen-centered free radicals. A good agreement between experimental and simulated spectra were observed.

• Keywords: slobodni radikali; elektronska paramagnetska rezonancija; kvantna kemija; računalna kemija
• Keywords (english): free radicals; electron paramagnetic resonance; quantum chemistry; computational chemistry
• Language: croatian
• URN:NBN: urn:nbn:hr:163:644420
• Study programme: Title: Pharmacy - integrated undergraduate and graduate - university study; Study programme type: university; Study level: integrated undergraduate and graduate; Academic / professional title: sveučilišni magistar farmacije (sveučilišni magistar farmacije)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2024-07-26 11:05:58