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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Molecular structure and vibrational spectra of 1,3-bis(4-piperidyl)propane by quantum chemical calculations
چکیده انگلیسی
The infrared and Raman spectra of 1,3-bis(4-piperidyl)propane molecule have been recorded between 4000-400 cm−1 region and 3500-150 cm−1 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 4,4′-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 1–3, 29 October 2008, Pages 361-370
نویسندگان
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