کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418622 | 1506952 | 2008 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Basicity of the aziridine, solvent and substituent effects: A theoretical study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Basicity of the aziridine, solvent and substituent effects: A theoretical study Basicity of the aziridine, solvent and substituent effects: A theoretical study](/preview/png/5418622.png)
چکیده انگلیسی
Ab initio investigations of the protonation of the aziridine and the para-X-phenylaziridine (XÂ =Â NO2, H and MeO) are carried out at the MP2 level of theory with the 6-31Gâ basis set. In gas phase the phenylaziridine is found to have a greater proton affinity than the aziridine. When the solvent effects are taken into account, a reverse behavior is observed in agreement with the experimental data. In addition, our calculations show that the electronic effects are transmitted through the phenyl cycle; a Ï-donor substituent located at the para position of the phenyl increases the proton affinity of the para-X-phenylaziridine. Conversely, a Ï-acceptor substituent decreases the proton affinity of the para-X-phenylaziridine.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 849, Issues 1â3, 30 January 2008, Pages 8-16
Journal: Journal of Molecular Structure: THEOCHEM - Volume 849, Issues 1â3, 30 January 2008, Pages 8-16
نویسندگان
R. Hadjadj-Aoul, A. Bouyacoub, A. Krallafa, F. Volatron,