کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9577381 | 1505191 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Positional and angular dependence of hyperfine interactions in cyclic and bicyclic iminoxy radicals with CO or CH2 group - DFT and EPR studies
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
UB1LYP method was used to study the geometries together with hyperfine coupling constants (hfccs) and natural atomic occupancies (NAO) for the cyclic (cyclohexanone-type) and bicyclic (camphor-type) iminoxy radicals. The positional and angular dependence of the hyperfine interactions, affected by radical substituents and conformations, was analyzed in terms of different mechanisms of spin density transmission. The calculations predicted a significant distortion of regular conformations and change of hyperfine couplings upon introduction of CO into cyclohexane iminoxyl and the CNO spin label into a boat cyclohexane. Hyperfine splittings of the EPR spectra were compared with the computed hfccs to verify their assignment.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 410, Issues 4â6, 20 July 2005, Pages 391-399
Journal: Chemical Physics Letters - Volume 410, Issues 4â6, 20 July 2005, Pages 391-399
نویسندگان
Katarzyna Tabaka, Julia Jezierska,