کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1234203 968824 2010 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
FT-IR, FT-Raman, ab initio and DFT structural and vibrational frequency analysis of 6-aminopenicillanic acid
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
FT-IR, FT-Raman, ab initio and DFT structural and vibrational frequency analysis of 6-aminopenicillanic acid
چکیده انگلیسی

Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 6-aminopenicillanic acid were carried out by using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-311G(d,p) basis set. The optimized geometrical parameters obtained by HF and DFT calculations are in good agreement with experimental X-ray data. A detailed interpretation of the infrared spectra has also been reported. The theoretical IR and Raman spectrograms have been constructed and compared with the experimental FT-IR and FT-Raman spectra. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The thermodynamic parameters have also been computed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 75, Issue 1, January 2010, Pages 183–190
نویسندگان
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