کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5228896 | 1383646 | 2008 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Accurate conformation analysis in solution: NMR and DFT/PCM study of the S-3-(1-naphthoyl)-4-isopropyl-2,2-dimethyloxazolidin-5-one in CDCl3
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Accurate conformation analysis in solution: NMR and DFT/PCM study of the S-3-(1-naphthoyl)-4-isopropyl-2,2-dimethyloxazolidin-5-one in CDCl3 Accurate conformation analysis in solution: NMR and DFT/PCM study of the S-3-(1-naphthoyl)-4-isopropyl-2,2-dimethyloxazolidin-5-one in CDCl3](/preview/png/5228896.png)
چکیده انگلیسی
The title molecule has been synthesised and the low temperature NMR spectrum recorded in CDCl3. The spectrum shows that four conformers lie within 0.08Â eV at 210Â K. We show that an accurate conformation analysis can be obtained with a full and consistent use of the DFT (B3LYP) and PCM methods. If the polarised Stuttgart-Dresden basis and a PCM cavity with individual spheres on the hydrogen atoms are used, if the thermal and PCM non-electrostatic contributions are taken into account, and if a demanding convergence is achieved, then the rms error on the energy differences amounts to 0.002Â eV. The 6-31+g(d) basis is larger and yields a larger rms error: 0.006Â eV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Tetrahedron - Volume 64, Issue 8, 18 February 2008, Pages 1743-1752
Journal: Tetrahedron - Volume 64, Issue 8, 18 February 2008, Pages 1743-1752
نویسندگان
Mathieu Branca, Valérie Alezra, Cyrille Kouklovsky, Pierre Archirel,