کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418999 1506979 2006 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Gas-phase enthalpies of formation of the fluorobenzenes family and their dewar isomers from ab initio calculations
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Gas-phase enthalpies of formation of the fluorobenzenes family and their dewar isomers from ab initio calculations
چکیده انگلیسی

The standard gas-phase enthalpies of formation, at T = 298.15 K, of the complete series of fluorobenzene and their corresponding dewar isomers have been determined by means of the CBS-QB3 and G3MP2B3 composite approaches. These values have been estimated by using appropriate supporting reactions, such as, reactions of atomization or of atom substitution. The results show that there is a linear dependence between the enthalpy of the most stable n-fluorobenzene and the corresponding n-fluorodewar benzene (n = 0, 1, …, 6). Further, the estimates are always more negative than the experimental results and so, suggested enthalpies of formation for 1,2,3-, 1,2,4- and 1,3,5-trifluorobenzenes and for 1,2,3,4- and 1,2,3,5-tetrafluorobenzenes are those retrieved from G3MP2B3 calculations added by 8 kJ/mol. The interaction of four different M+ ions with fluorobenzene and the three difluorobenzenes shows that the σ-interaction with 1,2-difluorobenzene is stronger than π-interaction on these fluorobenzenes.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 778, Issues 1–3, 11 December 2006, Pages 77-84
نویسندگان
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