کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9575707 1504351 2005 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Topological analysis of the electron density and of the electron localization function of pyrene and its radicals
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Topological analysis of the electron density and of the electron localization function of pyrene and its radicals
چکیده انگلیسی
The topological properties of the charge distribution of pyrene and the three derived monoradicals in their ground state and of didehydrogenated pyrenes in the lowest singlet and triplet electronic states are discussed in detail by means of the quantum theory of atoms in molecules (TAIM) and by the electron localization function (ELF). The non-equivalence of the fused aromatic rings of pyrene prevents one from anticipating the stability and reactivity of these species from the chemistry of didehydrogenated species derived from benzene only. Whereas some of these didehydrogenated molecules were found to display a diradical character in the singlet ground state, the topological analysis reveals that others correspond to normal closed shells. Using these theoretical tools, the energetic and geometric details of o-, m- and p-benzyne-like pyrene derivatives are explained.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 308, Issues 1–2, 10 January 2005, Pages 181-192
نویسندگان
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