کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1411718 | 1501875 | 2008 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular structure and vibrational spectra of 1,3-bis(4-piperidyl)propane by quantum chemical calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
The infrared and Raman spectra of 1,3-bis(4-piperidyl)propane molecule have been recorded between 4000-400Â cmâ1 region and 3500-150Â cmâ1 region, respectively. The vibrational frequencies of the molecule are investigated. The molecular geometry and vibrational frequencies of 1,3-bis(4-piperidyl)propane (also named 4,4â²-trimethylenedipiperidine (TMDP)) in the ground state have been calculated by using density functional methods (B3LYP and BLYP) with 6-311 G(d,p) and 6-31 G(d) as basis sets. The comparison of the observed fundamental vibrational frequencies of 1,3-bis(4-piperidyl) propane and calculated results by density functional B3LYP and BLYP methods indicates that B3LYP is superior to the scaled BLYP approach for molecular vibrational problems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 889, Issues 1â3, 29 October 2008, Pages 361-370
Journal: Journal of Molecular Structure - Volume 889, Issues 1â3, 29 October 2008, Pages 361-370
نویسندگان
Yusuf ErdoÄdu, M. Tahir GüllüoÄlu, Åenay Yurdakul,