کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5394897 1505650 2011 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Geometrical and kinetic isotope effects on SN2 chemical reactions using multi-component molecular orbital method
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Geometrical and kinetic isotope effects on SN2 chemical reactions using multi-component molecular orbital method
چکیده انگلیسی
To estimate the kinetic isotope effect (KIE) for nucleophilic substitution (SN2) reaction, F− + CH4 → CH3F + H−, and deuterated ones, we have considered the geometrical isotope effect (GIE) induced by the difference of the protonic and deuteronic wavefunctions using the multi-component molecular orbital (MC_MO) method. By replacing protons with deuterons, the C-D bond lengths are about 0.007 Å shorter than C-H. We estimated the ratio (kaH/kaD) of rate constants based on MC_MO results. The geometrical and energetic differences between H and D compounds are induced by relaxation of electronic structures due to the difference in the wavefunctions of the proton and deuteron.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 975, Issues 1–3, 15 November 2011, Pages 138-141
نویسندگان
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