Ab initio and DFT studies of the vibrational spectra of benzofuran and some of its derivatives

The vibrational spectra of benzofuran and some of its derivatives have been systematically investigated by ab initio and density functional B3LYP methods. The harmonic vibrational wavenumbers and intensity of vibrational bands were calculated at ab initio and DFT levels invoking different basis sets...

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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2006-12, Vol.65 (5), p.1125-1130
Main Author: Singh, V.B.
Format: Article
Language:English
Subjects:
2(3H) benzofuranone
3(2H) benzofuranone
Ab initio and DFT calculations
Benzofuran
Benzofurans - chemistry
Models, Molecular
Models, Theoretical
Molecular Conformation
Spectrum Analysis
Vibration
Vibrational mode frequencies
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Summary:The vibrational spectra of benzofuran and some of its derivatives have been systematically investigated by ab initio and density functional B3LYP methods. The harmonic vibrational wavenumbers and intensity of vibrational bands were calculated at ab initio and DFT levels invoking different basis sets up to 6-311++g**. Vibrational assignments have been made and it has been found that the calculated DFT frequencies agree well in most cases with the observed frequencies for each molecule. Conformational studies have also been carried out and it is evident from ab initio calculations that 2(3H) benzofuranone is more stable than 3(2H) benzofuranone in support to our earlier semiempirical results.
ISSN:1386-1425
DOI:10.1016/j.saa.2006.01.045