کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417319 | 1506910 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio theoretical study of the interactions between CFCs and CO2
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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: Ab initio theoretical study of the interactions between CFCs and CO2 Ab initio theoretical study of the interactions between CFCs and CO2](/preview/png/5417319.png)
چکیده انگلیسی
Ab initio calculations were carried out for binary systems of CFCs (CFCl3, CF2Cl2, CF3Cl) with CO2, and 12 stable configurations were obtained with no imaginary frequencies. The interaction energies that reflect the stability of these complexes were calculated at the MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ levels. The charge transfer was used to analyze the nature of the interaction. The results of theoretical calculations indicate that there is the weak interaction, furthermore, C-Clâ¯O type halogen bonding and C-Fâ¯O non-covalent bonds are the major interaction forces between CFCs and CO2, which provide some data and information for studying the environment problem.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 195-199
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 195-199
نویسندگان
Kai-Shen Diao, Fang Wang, Hai-jun Wang,