کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1252118 | 1496002 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational analysis and vibrational spectroscopic investigation of 3-phenylpropylamine
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
The possible stable forms of 3-phenylpropylamine (3-PPA) molecule were experimentally and theoretically studied by infrared and Raman spectroscopy. FT-IR and Raman spectra of 3-PPA were recorded in the regions of 4000-400Â cmâ1 and 3700-60Â cmâ1, respectively. The potential energy surface corresponding to the internal rotations of the molecule was investigated by semi-empirical quantum mechanical methods, and appropriate conformers defined with B3LYP hybrid density functional theory method along with the basis sets of different size and type. Results from experimental and theoretical data showed the trans-trans-gauche (TTG) to be the most stable form of a 3-PPA molecule.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vibrational Spectroscopy - Volume 50, Issue 2, 20 July 2009, Pages 277-284
Journal: Vibrational Spectroscopy - Volume 50, Issue 2, 20 July 2009, Pages 277-284
نویسندگان
Arslan Ãnal, Mustafa Åenyel, Åükrü Åentürk,