کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7832469 | 1503296 | 2006 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical Study on the Decomposition of DMP and DEP in Condensed Phase: Solvent Effect and Tunneling Effect
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical Study on the Decomposition of DMP and DEP in Condensed Phase: Solvent Effect and Tunneling Effect Theoretical Study on the Decomposition of DMP and DEP in Condensed Phase: Solvent Effect and Tunneling Effect](/preview/png/7832469.png)
چکیده انگلیسی
A systemic theoretical study on the decomposition of 2,2-dimethoxypropane (DMP) and 2,2-diethoxypropane (DEP) in the condensed phase has been carried out. The four-center cyclic transition state is studied using the B3LYP method in DFT and the PCM and COSMORS models within the self-consistent reaction filed (SCRF) theory. The results indicate that the solvent effect and tunneling effect must be taken into account in determining the rate constant of the decomposition reaction in the condensed phase.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Physico-Chimica Sinica - Volume 22, Issue 9, September 2006, Pages 1047-1051
Journal: Acta Physico-Chimica Sinica - Volume 22, Issue 9, September 2006, Pages 1047-1051
نویسندگان
Hui Jiang, Tao Wu, Haoran Li,