کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5390566 | 1505171 | 2006 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio and post-ab initio quantum chemical study of the heme spin states in electron transfer reactions
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
![عکس صفحه اول مقاله: Ab initio and post-ab initio quantum chemical study of the heme spin states in electron transfer reactions Ab initio and post-ab initio quantum chemical study of the heme spin states in electron transfer reactions](/preview/png/5390566.png)
چکیده انگلیسی
Quantum-chemical calculations of neutral and charged ironporphyrin (FeP, FeP+1 and FePâ) systems were performed using B3LYP and MP2 methods. It was shown that all ground states of FeP (S = 1), FeP+1 (S = 3/2) and FePâ (S = 1/2) systems have C2v symmetry. During the first step of electron transfer process an electron goes to β-LUMO â 1 Fe dyz-orbital of FeP+1. The second electron goes to β-LUMO of FeP which is attributed to Ï-system of porphyrin ring. The 3s- and 3p-orbitals do not play a significant role in the electron transfer process. The ability of FePâ1 system to form Ï-dative chemical bond is low. The formation of Ï-Ï-complexes is preferable.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 420, Issues 4â6, 21 March 2006, Pages 281-285
Journal: Chemical Physics Letters - Volume 420, Issues 4â6, 21 March 2006, Pages 281-285
نویسندگان
Tatiana A. Romanova, Pavel O. Krasnov,