کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418738 | 1506968 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Estimating the Ï-bond energies and the stabilities of oxy-substituted carbocations
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Estimating the Ï-bond energies and the stabilities of oxy-substituted carbocations Estimating the Ï-bond energies and the stabilities of oxy-substituted carbocations](/preview/png/5418738.png)
چکیده انگلیسی
Hydroxy-substituted methyl cations CHn(OH)3-n+, n = 1-3 have been studied with the B3LYP/6-31Gâ and G3B3 levels of theory. Their relative stabilities have been estimated with isodesmic and isogyric reactions. Increased degree of substitution increases the stability of the cation, but, due to competition among the OH groups, this does not occur in a linear fashion. The Ï-bond energies are estimated as approximately 78, 55 and 43 kcal/mol per OH group for 1, 2 and 3, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 355-359
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 355-359
نویسندگان
Maria A. Kouskoulli, David M. Smith, Athanassios V. Nicolaides,