کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5391248 | 1505173 | 2006 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Aromaticity of regular heptagonal P73- trianion in the MP72- (M = Li, Na, K, Rb, and Cs) species
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Geometries, electronic structures and vibrational frequencies of alkali metal-P73- compounds MP72- (M = Li, Na, K, Rb, and Cs) were examined using density functional theory (DFT) methods. To our knowledge, these compounds are first reported here. Calculation results show that regular heptagonal P73- trianion can coordinate with alkali metal atoms to form the pyramidal structures MP72- species that maintain the planar cyclo-P73- trianion structure. On the basis of the molecular orbital (MO) analysis and nucleus-independent chemical shifts (NICS) analysis, we revealed that regular heptagonal P73- trianion exhibits characteristic of Ï aromaticity with 10 delocalized Ï electrons and maintains its structural and electronic integrity inside the pyramidal MP72- (M = Li, Na, K, Rb, and Cs) clusters.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 419, Issues 4â6, 26 February 2006, Pages 439-443
Journal: Chemical Physics Letters - Volume 419, Issues 4â6, 26 February 2006, Pages 439-443
نویسندگان
Wen Guo Xu, Biao Jin,