کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375611 | 1504299 | 2009 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical calculation of atmospheric reactions. The case of CH3-CHxOH(CH3)1âx-CHy(CH3)3ây, (x = 1,0; y = 2,1) + Cl
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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: Theoretical calculation of atmospheric reactions. The case of CH3-CHxOH(CH3)1âx-CHy(CH3)3ây, (x = 1,0; y = 2,1) + Cl Theoretical calculation of atmospheric reactions. The case of CH3-CHxOH(CH3)1âx-CHy(CH3)3ây, (x = 1,0; y = 2,1) + Cl](/preview/png/5375611.png)
چکیده انگلیسی
In this work, the reactions of Cl with a series of secondary alcohols: 2-butanol, 2-methyl-2-butanol, 3-methyl-2-butanol, and 2,3-dimethyl-2-butanol have been studied through ab initio Möller-Plesset second order perturbation treatment (MP2) calculations with 6-311Gââ basis sets. Optimized geometries and vibrational frequencies have been obtained for transition states and molecular complexes appearing along the different reaction pathways. Furthermore, molecular energies have been calculated at Quadratic Configuration Interaction with Single, Double, and Triple Excitations (QCISD(T)) level in order to get an estimation of activation barriers. The theoretical rate constant was also calculated for the main reaction pathways using the Transition State Theory. The main aim of this work is to extend, from a theoretical point of view, the knowledge of this kind of reactions that play a significant role in atmospheric chemistry.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 359, Issues 1â3, 18 May 2009, Pages 132-140
Journal: Chemical Physics - Volume 359, Issues 1â3, 18 May 2009, Pages 132-140
نویسندگان
Andrés Garzón, Mónica Moral, Alberto Notario, José Albaladejo, Manuel Fernández-Gómez,