کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5395132 1392229 2011 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structure and reactivity of Ben cycles (n = 3-12): A DFT study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Structure and reactivity of Ben cycles (n = 3-12): A DFT study
چکیده انگلیسی
In this paper, we present the electronic and structural study of Be3-Be12 cycles. In addition, a reactivity study of the Be3-Be8 structures toward Li+ was carried out, this cation receive electronic density from each cycle. We also evaluated the Be6 cycle as acceptor of electron density by placing one and two molecules of benzene. The natural bond orbital (NBO) analysis performed shows a clear evidence of those interactions in the six-membered beryllium cycle toward benzene molecules.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 967, Issue 1, July 2011, Pages 136-139
نویسندگان
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