کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1235534 968849 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
FT-IR, FT-Raman spectra and ab initio HF, DFT vibrational analysis of 2,3-difluoro phenol
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
FT-IR, FT-Raman spectra and ab initio HF, DFT vibrational analysis of 2,3-difluoro phenol
چکیده انگلیسی

The FT-IR and FT-Raman spectra of 2,3-difluoro phenol (2,3-DFP) has been recorded in the region 4000–400 and 4000–100 cm−1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of 2,3-DFP were obtained by the ab initio HF and density functional theory (DFT) levels of theory with complete relaxation in the potential energy surface using 6-311 + G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 68, Issue 3, November 2007, Pages 561–566
نویسندگان
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