کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418794 | 1506957 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Rotation barrier of the azide group in azidopyridines: Molecular orbital treatment
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Rotation barrier of the azide group in azidopyridines: Molecular orbital treatment Rotation barrier of the azide group in azidopyridines: Molecular orbital treatment](/preview/png/5418794.png)
چکیده انگلیسی
The height of the rotational barriers around C(pyridine)N(azide) single bond in azidopyridines has been determined via ab initio molecular orbital calculations. The optimized geometry obtained from RHF/6-31Gââ results was used as an input for a single-point MP2/6-31Gââ calculation, the results of which are reported in this work. The potential energy function of rotation was subjected to Fourier analysis and terminated nicely at V3 as is shown from the results of least square treatment. The s-cis conformer of 2-azidopyridine is slightly more stable than the s-trans conformer and both are more stable than others obtained during rotation. A transition state is identified and confirmed, during rotation, via the location of a stationary point through a saddle-point calculations. A Hessian-type run is carried out to calculate the frequency of vibration, only one imaginary, negative, frequency was obtained. The height of the rotational barrier of the azide group in 2-azidopyridine is the largest, about 7Â kcal/mol, whereas it amounts 3.32 and 4.04Â kcal/mol for 3-azido and 4-azidopyridine, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 822, Issues 1â3, 15 November 2007, Pages 74-79
Journal: Journal of Molecular Structure: THEOCHEM - Volume 822, Issues 1â3, 15 November 2007, Pages 74-79
نویسندگان
Rafie H. Abu-Eittah, Mahmoud K. Khedr,