کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418023 | 1506972 | 2007 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structure and aromaticity of Sb5- and Sb5M (MÂ =Â Li, Na, and K) clusters
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The equilibrium geometries, electronic structures, harmonic vibrational frequencies, and nucleus independent chemical shifts (NICS) of Sb5- and Sb5M (M = Li, Na, and K) clusters are calculated by the density functional theory (DFT) method. Our calculation show that the Sb5- species has the aromatic planar cyclic D5h structure and the Sb5M species have the pyramidal C5v structures as the ground states, and the Sb5- unit preserves its structural and electronic integrity in forming the Sb5M complexes. Molecular orbital analysis and NICS show that the planar Sb5- anion satisfies the Hükcel rule of 4n + 2Ï electrons and magnetic criteria for aromaticity with six delocalized Ï electrons and negative NICS values. The dissected NICS suggests that the aromaticity of Sb5-(D5h) and Sb5M (C5v) arise primarily from the contributions of Sb-Sb Ï bonds, Sb-Sb Ï bonds, and the NICS distributions and contributions, and their changing tendencies of the Sb5M (C5v) species are similar to the isolated Sb5-(D5h) anion.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 807, Issues 1â3, 1 April 2007, Pages 17-23
Journal: Journal of Molecular Structure: THEOCHEM - Volume 807, Issues 1â3, 1 April 2007, Pages 17-23
نویسندگان
Zhiwei Li, Cunyuan Zhao, Liuping Chen,