Experimental and theoretical research on [gamma]-irradiated 7-methoxy-4-methylcoumarin powder through EPR and DFT methods

In this paper, the effects of gamma irradiation on 7-Methoxy-4-methylcoumarin (7M4MC) molecule, an essential coumarin derivative, which has an inherent variety of biological activities, therapeutic properties and industrial usage were examined. For this purpose, the sample was irradiated with 60Co-g...

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Bibliographic Details
Published in:Radiation effects and defects in solids 2018-05, Vol.173 (5-6), p.377
Main Authors: Karakas Sarikaya, Ebru, Ates, Levent, Sayin, Ulku, Ozmen, Ayhan, Dereli, Ömer
Format: Article
Language:English
Subjects:
Biological properties
Computer simulation
Coumarin
Food irradiation
Gamma irradiation
Gamma rays
Industrial applications
Irradiation
Mathematical models
Molecular chains
Molecular structure
Radiation
Radiation effects
Radicals
Spectra
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Summary:In this paper, the effects of gamma irradiation on 7-Methoxy-4-methylcoumarin (7M4MC) molecule, an essential coumarin derivative, which has an inherent variety of biological activities, therapeutic properties and industrial usage were examined. For this purpose, the sample was irradiated with 60Co-gamma ray source for about 100 kGy total doses. Theoretical calculations were performed using GAUSSIAN03 program for the possible radicals that were modeled from two stable conformations with lowest energies. In order to get well-resolved spectra and to determine the radical identity experimentally, EPR spectra of the irradiated 7M4MC sample were recorded at several spectrometer conditions. By considering the molecular structure and EPR spectra, alkyl-type radical was assumed to be formed by gamma irradiation. To support the estimations, simulations were done using theoretical EPR parameters as an initial value. The experimental spectra were well matched with the sum of simulated spectra obtained from two same type modeled radicals of two different conformations. As a result of experimental estimations and theoretical calculations, radiation-induced radicals were identified as two neutral alkyl radicals, [Formula omitted.] , originated from two stable conformations.
ISSN:1042-0150
1029-4953
DOI:10.1080/10420150.2018.1462360