کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1238114 | 968921 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Raman and infrared spectra, ab initio and DFT calculations, and vibrational assignments for 2,3-cyclopentenopyridine
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Raman and infrared spectra, ab initio and DFT calculations, and vibrational assignments for 2,3-cyclopentenopyridine Raman and infrared spectra, ab initio and DFT calculations, and vibrational assignments for 2,3-cyclopentenopyridine](/preview/png/1238114.png)
چکیده انگلیسی
The structural properties of 2,3-cyclopentenopyridine (pyrindan) have been investigated using several spectroscopic and computational techniques. The Raman and infrared spectra of the molecule have been recorded and a full vibrational assignment was proposed on the basis of experimental and theoretical results. The vapor-phase Raman spectrum was successfully obtained at 260°C without sample decomposition. Density functional theory (DFT) and Møller-Plesset (MP2) calculations predict that the presence of the nitrogen atom in the six-membered ring has almost no effect on the barrier to inversion (587 cm−1) and puckering frequency (139 cm−1) as compared to the values previously determined (488 cm−1 and 143 cm−1) for the indan molecule.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 71, Issue 2, 15 November 2008, Pages 326–331
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 71, Issue 2, 15 November 2008, Pages 326–331
نویسندگان
Abdulaziz A. Al-Saadi, Jaan Laane,