Experimental and theoretical research on -irradiated 7-methoxy-4-methylcoumarin powder through EPR and DFT methods
Küçük Resim Yok
Tarih
2018
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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 Co-60-gamma ray source for about 100kGy 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, originated from two stable conformations.
Açıklama
Anahtar Kelimeler
7-Methoxy-4-Methylcoumarin, Molecular Structure, Dft, Epr, Gamma Irradiation
Kaynak
Radiation Effects And Defects In Solids
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
173
Sayı
5.Haz
