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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio and post-ab initio quantum chemical study of the heme spin states in electron transfer reactions
چکیده انگلیسی
Quantum-chemical calculations of neutral and charged ironporphyrin (FeP, FeP+1 and FeP−) 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 FeP− (S = 1/2) systems have C2v symmetry. During the first step of electron transfer process an electron goes to β-LUMO − 1 Fe dyz-orbital of FeP+1. The second electron goes to β-LUMO of FeP which is attributed to π-system of porphyrin ring. The 3s- and 3p-orbitals do not play a significant role in the electron transfer process. The ability of FeP−1 system to form π-dative chemical bond is low. The formation of π-π-complexes is preferable.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 420, Issues 4–6, 21 March 2006, Pages 281-285
نویسندگان
, ,