کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417657 | 1506928 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions
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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 local nucleophilicity of simple substituted aromatic systems is shown to be described on a quantitative basis by using a condensed-to-atoms nucleophilicity index. This quantity constitutes an extension of the global nucleophilicity descriptor, N introduced for reagents in cycloaddition reactions and other organic molecules [Journal of Organic Chemistry 73 (2008) 4615-4624; Journal of Molecular Structure (THEOCHEM) 865 (2008) 68-72]. The local projection Nk is performed on the basis of the normalization condition of the Fukui functions. It is shown that such a simple index provides useful clues about the director effects of the substituents on the electrophilic aromatic substitution (EAS) reactions of aromatic compounds. A discussion of the general frame of validity for the condensed-to-atoms model is presented.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 895, Issues 1â3, 15 February 2009, Pages 86-91
Journal: Journal of Molecular Structure: THEOCHEM - Volume 895, Issues 1â3, 15 February 2009, Pages 86-91
نویسندگان
Patricia Pérez, Luis R. Domingo, Mario Duque-Noreña, Eduardo Chamorro,