Magnetic Properties of Single Crystal Alpha-Benzoin Oxime: An EPR Study
Yükleniyor...
Dosyalar
Tarih
2012
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
PERGAMON-ELSEVIER SCIENCE LTD
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The electron paramagnetic resonance (EPR) spectra of gamma irradiated single crystals of alpha-benzoinoxime (ABO) have been examined between 120 and 440 K. Considering the dependence on temperature and the orientation of the spectra of single crystals in the magnetic field, we identified two different radicals formed in irradiated ABO single crystals. To theoretically determine the types of radicals, the most stable structure of ABO was obtained by molecular mechanic and B3LYP/6-31G(d,p) calculations. Four possible radicals were modeled and EPR parameters were calculated for the modeled radicals using the B3LYP method and the TZVP basis set. Calculated values of two modeled radicals were in strong agreement with experimental EPR parameters determined from the spectra. Additional simulated spectra of the modeled radicals, where calculated hyperfine coupling constants were used as starting points for simulations, were well matched with experimental spectra.
Açıklama
Anahtar Kelimeler
EPR, Single crystal, Oxime, Iminoxy radical, Alpha-benzoin oxime, Density functional theory (DFT) calculations, calculations
Kaynak
Radiation Physics and Chemistry
WoS Q Değeri
Q1
Scopus Q Değeri
Q2
Cilt
81
Sayı
2
Künye
Sayin, U., Dereli, Ö., Türkkan, E., Ozmen, A., (2012). Magnetic Properties of Single Crystal Alpha-Benzoin Oxime: An EPR Study. Radiation Physics and Chemistry, 81(2), 146-151. doi:10.1016/j.radphyschem.2011.08.013
