کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9591497 1507003 2005 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
On the stability of methyl cations with aromatic substituents. Theoretical approach
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
On the stability of methyl cations with aromatic substituents. Theoretical approach
چکیده انگلیسی
The extreme stability of methyl cations surrounded by certain aromatic fragments was studied using density functional theory methods. The pKR+, aromaticity, ionization potential and dipole moment of tris[6-(dimethylamino)-1-azulenyl]methyl [1] and 2,6,10-tris(dimethylamino)trioxatriangulenium [2], as well as the corresponding for crystal violet [3] and tert-butanol [4], these last as the reference precursors of stable carbenium, were calculated and the results were found to be in agreement with experimental results previously reported. Furthermore, the calculations suggest that the large stability is a direct consequence of inductive effects as well as the intrinsic aromaticity of the branches as measured by the HOMA (harmonic oscillator model of aromaticity) method.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 732, Issues 1–3, 1 November 2005, Pages 119-126
نویسندگان
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