کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1235234 968844 2008 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Density functional and experimental studies on the FT-IR and FT-Raman spectra and structure of 2,6-diamino purine and 6-methoxy purine
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Density functional and experimental studies on the FT-IR and FT-Raman spectra and structure of 2,6-diamino purine and 6-methoxy purine
چکیده انگلیسی

FT-IR and FT-Raman spectra of 2,6-diamino purine (DAP) and 6-methoxy purine (MP) have been recorded in the regions of 4000–400 cm−1 and 3500–100 cm−1, respectively. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimizations and force field calculations based on density functional theory (DFT) using standard B3LYP/6-31G* and B3LYP/6-311+G** method and basis set combinations. Normal coordinate calculations were performed with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 69, Issue 1, January 2008, Pages 8–17
نویسندگان
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