کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418683 | 1506969 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on the aromaticity of η5-cyclopentadienyl cobalt dithiolene complexes
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Some η5-cyclopentadienyl cobalt dithiolene complexes CpCoS2C2R2 have been optimized at B3LYP/6-311++G(d) level. The optimized geometries agree well with experiment. The analyses of nature bond orbital and nucleus-independent chemical shift (NICS) at B3LYP/6-311++G(d) and GIAO-B3LYP/6-311++G(d) levels reveal the aromatic character of the η5-cyclopentadienyl cobalt dithiolene complexes. However, their aromaticity is weaker than that of the isolated CoS2C2+1. There are two reasons for the change of heterocyclic aromaticity of the metal dithiolene in the η5-cyclopentadienyl cobalt dithiolene complexes with respect to that of the isolated CoS2C2+1. The better equalization of bond lengths in the isolated cation CoS2C2+1 is the first reason. The other reason is that the contribution to the NICS from the metallic cobalt atom is much larger in the isolated cation CoS2C2+1. The planar character of cyclopentadienyl is destroyed slightly in the complexes. At the same time, the size of cyclopentadienyl (Cp) becomes bigger than the isolated Cpâ1 and this is caused by the cobalt atom in the pentagon. The Ï-electron delocalization causes stronger aromaticity of the Cp in the complexes than that of the isolated Cpâ1.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 810, Issues 1â3, 25 May 2007, Pages 65-72
Journal: Journal of Molecular Structure: THEOCHEM - Volume 810, Issues 1â3, 25 May 2007, Pages 65-72
نویسندگان
Yan-Hong Cui, Wei Quan Tian, Ji-Kang Feng, Zi-Zhong Liu, Wei-Qi Li,