کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416287 | 1506884 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory calculations of the gas-phase elimination kinetics of 2-(dimethylamino)ethyl chloride and ethyl chloride
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Density functional theory calculations of the gas-phase elimination kinetics of 2-(dimethylamino)ethyl chloride and ethyl chloride Density functional theory calculations of the gas-phase elimination kinetics of 2-(dimethylamino)ethyl chloride and ethyl chloride](/preview/png/5416287.png)
چکیده انگلیسی
The kinetic and mechanism of the unimolecular gas-phase elimination of 2-(dimethylamino)ethyl chloride were examined by using density functional theory methods to explain the enhanced reactivity in gas-phase elimination compared to the parent compound ethyl chloride. The plausible anchimeric assistance of the dimethylamino proposed in the literature was investigated. The theoretical calculations were carried out at B3LYP/6-31G(d,p), B3LYP/6-31++G(d,p), MPW1PW91/6-31G(d,p), MPW1PW91/6-31++G(d,p), PBEPBE/6-31G(d,p), and PBEPBE/6-31++G(d,p) levels of theory. The previous proposed reaction path of anchimeric assistance has an energy of activation 60Â kJ/mol higher than the experimental value. The located transition state in the minimum energy path is a four-centered cyclic configuration comprising chlorine, hydrogen and two carbon atoms. Calculation results give a lower energy of activation of 2-(dimethylamino)ethyl chloride when compared to the parent compound ethyl chloride. This result is due to the stabilization of the transition state because of electron delocalization involving the dimethylamino substituent.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 961, Issues 1â3, 15 December 2010, Pages 55-61
Journal: Journal of Molecular Structure: THEOCHEM - Volume 961, Issues 1â3, 15 December 2010, Pages 55-61
نویسندگان
Alexis Maldonado, José R. Mora, Tania Cordova, Gabriel Chuchani,