کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5395115 1392229 2011 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio characterization of the flexural B3H8- anion found in the reversible dehydrogenation
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio characterization of the flexural B3H8- anion found in the reversible dehydrogenation
چکیده انگلیسی
It was recently shown that the B3H8- anion can be produced during the reversible dehydrogenation of Mg(BH4)2 to Mg(B3H8)2 in the solid under moderate conditions. In this letter we performed a global minimum search for the B3H8- anion and identified the global minimum structure and one low-lying saddle point structure, which explains the flexural behavior of this anion. Chemical bonding analysis performed by Adaptive Natural Density Partitioning method revealed that the B3H8- anion is a σ-aromatic species. Calculated VDEs for the global minimum structure can help to interpret future anionic photoelectron spectroscopic study of this anion.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 967, Issue 1, July 2011, Pages 1-4
نویسندگان
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