کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419320 | 1506999 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical DFT study of 1,3,2-dioxa-phosphoranes formation by oxidative addition of methanol on monocyclic phospholanes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Oxidative addition of aliphatic alcohols on monocyclic phospholanes leads to the formation of monocyclic phosphoranes, exhibiting a P-H bond, which are in equilibrium with the starting materials. Theoretical DFT study has allowed us to precise the geometrical characteristics, thermodynamic and kinetic parameters, vibrational normal mode wave numbers and atomic charge distribution of intervening molecules and the transition state. According to Hammond postulate, this transition state is described as react-like type one. The analysis of the pathway obtained by the IRC method indicates that phosphoranes formation follows a two-step mechanism in which a pseudo-phosphonium ion intervenes as a reaction intermediate.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issues 2â3, 31 January 2006, Pages 225-232
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issues 2â3, 31 January 2006, Pages 225-232
نویسندگان
Outaf Fliss, Rachida Bessrour, Bahoueddine Tangour,