کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418799 1506957 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio post-HF study of electronic charge density distribution of cyclic (B6C)−2: Concrete evidence of a novel bonding pattern
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio post-HF study of electronic charge density distribution of cyclic (B6C)−2: Concrete evidence of a novel bonding pattern
چکیده انگلیسی
In this account, the bonding pattern of cyclic (B6C)−2 dianion as a planar hypercoordinate carbon compound is considered employing topological charge density analysis developed within framework of Quantum Theory of Atoms in Molecules. The analysis was done on charge densities derived from post-HF methods. The outcomes of the analysis demonstrate that the nature of interactions between boron atoms and central carbon atom is a novel “non-directional shared interaction”. The intrinsic floppiness of charge density distribution in this molecule also is once again confirmed and a new approach is proposed to systematically study the role of nuclear excursions in similar molecules.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 822, Issues 1–3, 15 November 2007, Pages 116-121
نویسندگان
, ,