کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418580 | 1506992 | 2006 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The study of isotope effects of chloroform and chloromethane using vibrational frequencies
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this work, the effect of isotopes on vibrational frequencies of chloroform and chloromethane has been studied using different computational quantum chemistry methods. It was found that for our calculations, the results of the B3LYP method are comparable or even better than the more expensive MP2 method. By scaling the computed vibrational frequencies, it is possible to obtain the isotope effects very similar to the experimental data. The obtained results in this work show that it is possible to use a simple procedure to find a transition structure and to calculate vibrational frequencies, then study the kinetic isotope effects for the environmentally important processes. In this work, the reduced isotopic partition function ratios and the equilibrium constants for isotope exchange of chloroform and chloromethane has been calculated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 765, Issues 1â3, 15 June 2006, Pages 105-114
Journal: Journal of Molecular Structure: THEOCHEM - Volume 765, Issues 1â3, 15 June 2006, Pages 105-114
نویسندگان
Seifollah Jalili, Mojdeh Akhavan,