کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1406277 1501845 2010 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic and structural study of [BeH3]− ligands coordinated to alkali-metals
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Electronic and structural study of [BeH3]− ligands coordinated to alkali-metals
چکیده انگلیسی

In this paper, we present the electronic and structural study of the [BeH3]− species coordinated to alkali-metals (Li, Na, K, Rb, Cs). The Møller–Plesset perturbation theory suggests that the BeH3− moiety is able to interact with the metal in two stable bi- and tricoordinated forms. Our studies, using the coupled-cluster theory (CCSD(T)), reveal that the bidentate structures are more stable by 0.98–12.77 kcal/mol. Further, the natural bond orbital (NBO) analysis performed shows a clear evidence of back-donation in all structures.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 969, Issues 1–3, 22 April 2010, Pages 204–207
نویسندگان
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