کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9582199 | 1505183 | 2005 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electron structure of oxygen complexes of ferrous ion center
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The electron structure of ferryl ion [FeO]2+ active in oxidation of hydrocarbons is studied using CASSCF theory followed by ISA-MRMP correction. [FeO]2+ is modeled by the OFe(OH)2 species. The 5A1 and 5B2 states are predicted to be low-lying states for the [FeO]2+ unit. At the decreased (H)O-Fe-O(H) angles 5B2 becomes the ground state. The 5B2 state appears to be a mixture of configurations with quite large weight of the split-electron-pair configuration. This state can be considered as anion-radical state of oxygen which seems to be responsible for the activity of the [FeO]2+ moiety toward the activation of the C-H bond.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 414, Issues 4â6, 14 October 2005, Pages 434-437
Journal: Chemical Physics Letters - Volume 414, Issues 4â6, 14 October 2005, Pages 434-437
نویسندگان
S. Malykhin, I. Zilberberg, G.M. Zhidomirov,