کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417766 1506958 2007 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computational study of hybrid chalcogenoborate anions
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Computational study of hybrid chalcogenoborate anions
چکیده انگلیسی
DFT and MP2 molecular orbital (MO) calculations were used to establish the structural and stability relationships for different members of chalcogenoborate anions within the following series: BSexS3-x3- (x = 0-3), B2SexS4-x2- (x = 0-4), B2SexS5-x2- (x = 0-5), and B3SexS6-x3- (x = 0-6). Full geometry optimization for each anion was performed at the PBE0 and MP2(full) levels of theory using the 6-311+G(2d) basis set. Molecular local minima for all species were confirmed by fundamental vibration calculations which have shown no imaginary vibrations. All anions adopt planar geometry. Clear similarity between the trends in different bond types and experimental results is observed. Relative stabilities of the anions have been calculated at the PBE0 and MP2 levels of theory and indicate that the stability of the anions within each series decreases with increasing selenium content. AIM and ELF analyses were used to probe the bonding in the B2E52- anions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 821, Issues 1–3, 1 November 2007, Pages 1-8
نویسندگان
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