کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1315721 | 976061 | 2006 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Internal rotation of fluorinated butane compounds: The maximum hardness principle and carbon–carbon rotational barriers
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی معدنی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A density functional study of the internal rotation, about the central carbon–carbon bond, of butane, 1,1,1,3,3-pentafluorobutane (PFB) and perfluorobutane (PerFB), has been investigated. The bond length, torsional potential energy and hardness profiles were obtained using the B3LYP density functional method with the basis set 6-311G. The maximum hardness principle (MHP) is only verified for butane. It was also found that for butane and PerFB there is a reciprocal relationship between the central carbon–carbon bond length variations and the hardness profile, being the agreement for butane excellent. This could provide an alternative approach for studying the MHP.
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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Fluorine Chemistry - Volume 127, Issue 3, March 2006, Pages 373–376
Journal: Journal of Fluorine Chemistry - Volume 127, Issue 3, March 2006, Pages 373–376
نویسندگان
Joaquín Lahsen, Jorge Ramos-Grez,