کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1236471 968870 2011 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
FT-IR and FT-Raman investigation, computed vibrational intensity analysis and computed vibrational frequency analysis on m-Xylol using ab-initio HF and DFT calculations
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
FT-IR and FT-Raman investigation, computed vibrational intensity analysis and computed vibrational frequency analysis on m-Xylol using ab-initio HF and DFT calculations
چکیده انگلیسی

The FT-IR and FT-Raman spectra of m-Xylol molecule have been recorded using Bruker IFS 66 V spectrometer in the range 4000–100 cm−1. The molecular geometry and vibrational frequencies in the ground state are evaluated using the Hartree-fock (HF) and B3LYP with 6-31+G (d, p), 6-31++G (d, p) and 6-311++G (d, p) basis sets. The computed frequencies are scaled using a suitable scale factors to yield good agreement with the observed values. The HF and DFT analysis agree well with experimental observations. Comparison of the fundamental vibrational frequencies with calculated results by HF and B3LYP methods indicate that B3LYP/6-311++G (d, p) is superior to HF/6-31+G (d, p) for molecular vibrational problems. The complete data of this title compound provide some useful information for the study of substituted benzenes. The influences of Methyl groups on the geometry of benzene and its normal modes of vibrations have also been discussed.

The FT-IR and FT-Raman spectra of m-Xylol molecule have been recorded using Bruker IFS 66V spectrometer in the range 4000–100 cm−1. The molecular geometry and vibrational frequencies in the ground state are evaluated using the Hartree-fock (HF) and B3LYP with 6-31+G (d, p), 6-31++G (d, p) and 6-311++G (d, p) basis sets. The computed frequencies are scaled using a suitable scale factors to yield good agreement with the observed values. The HF and DFT analysis agree well with experimental observations. Comparison of the fundamental vibrational frequencies with calculated results by HF and B3LYP methods indicate that B3LYP/6-311++G (d, p) is superior to HF/6-31+G (d, p) for molecular vibrational problems. The complete data of this title compound provide some useful information for the study of substituted benzenes. The influences of Methyl groups on the geometry of benzene and its normal modes of vibrations have also been discussed.Figure optionsDownload as PowerPoint slideHighlights
► The FT-IR and FT-Raman spectra of m-Xylol molecule have been recorded.
► The vibrational frequencies in the ground state are evaluated using the Hartree-fock (HF) and B3LYP with 6-31+G (d, p), 6-31++G (d, p) and 6-311++G (d, p) basis sets.
► The complete data of this title compound provide some useful information for the study of substituted benzenes.
► The influences of Methyl groups on the geometry of benzene and its normal modes of vibrations have also been discussed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 79, Issue 5, September 2011, Pages 948–955
نویسندگان
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