کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416731 | 1645407 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Topological characteristics of the Ring Critical Points and the aromaticity of groups IIIA to VIA hetero-benzenes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
The relative aromaticity of the hetero-atom containing benzenes (groups IIIA to VIA) was investigated using the magnetic and energetic criteria of aromaticity. Topological properties of electron density at the Ring Critical Points (RCP) were also studied and the advantages of using these points for evaluation of the NICS index of aromaticity were shown in comparison with the classical criteria. Although, in each group of Periodic Table RCP characteristics are almost in accordance with classical aromaticity criteria, i.e. magnetic and energetic indices of the aromaticity, in general, the relationship between the topological properties of the RCP and the magnetic and energetic indices fails.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 941, Issues 1â3, 15 February 2010, Pages 47-52
Journal: Journal of Molecular Structure: THEOCHEM - Volume 941, Issues 1â3, 15 February 2010, Pages 47-52
نویسندگان
Arash Afshar Ebrahimi, Reza Ghiasi, Cina Foroutan-Nejad,