کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1234567 968831 2010 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
DFT (LSDA, B3LYP and B3PW91) comparative vibrational spectroscopic analysis of α-acetonaphthone
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
DFT (LSDA, B3LYP and B3PW91) comparative vibrational spectroscopic analysis of α-acetonaphthone
چکیده انگلیسی

FT-IR and FT-Raman spectra of α-acetonaphthone have been recorded and analyzed. The geometry, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) B3PW91/6-311G method and also a comparative studies between different levels and various basis sets combination. The scaled B3PW91/6-11G results are best, even though LSDA/6-311G wavenumbers are well in agreement before scaling. The complete vibrational assignments of wavenumbers are made on the basis of potential energy distribution (PED). The effects due to the substitutions of methyl group and carbon–oxygen bond are investigated. The results of the calculations are applied to simulated spectra of the title compound, which shows excellent agreement with observed spectra.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 76, Issue 1, June 2010, Pages 12–21
نویسندگان
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