کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417028 | 1506899 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Energy decomposition analysis of cis and trans isomers of 1,2-dihaloethylenes and 2-butene
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Mayer's energy decomposition method was applied inthe study of the relative stability of cis and trans isomers of 1,2-disubstituted ethylenes, XHCCHX (XÂ =Â F, Cl, Br) and 2-butene. The trans to cis isomerization energy for each system was determined at the Hartree-Fock level, with several basis sets, and then divided into monoatomic and diatomic energy contributions. The results point to a different energy distribution for the dihaloethylenes, known for exhibiting a cis isomer that is more stable than the trans one, a behavior that is known as the cis effect, when compared to 2-butene. The main stabilizing effects of the cis isomer in the dihaloethylenes, at this level of theory, are energy terms associated with the interaction of the X substituents with the C atoms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 946, Issues 1â3, 30 April 2010, Pages 7-12
Journal: Journal of Molecular Structure: THEOCHEM - Volume 946, Issues 1â3, 30 April 2010, Pages 7-12
نویسندگان
Zenaida Sobral Mourão, André Melo,