Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations
This work deals with the vibrational spectroscopy of O-Anisic acid (OAA) and Anisic acid (AA). The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with standard B3LYP/6-31G** method and basis set combinations. The vibrationa...
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doaj-b93f0e08b55140ec9bfb2ed3ff6436cb2020-11-24T22:34:20ZengHindawi LimitedJournal of Spectroscopy2314-49202314-49392013-01-01201310.1155/2013/171735171735Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT CalculationsR. Mathammal0N. Jayamani1N. Geetha2Department of Physics, Sri Sarada College for Women (Autonomous), Salem 636016, IndiaDepartment of Physics, Vivekanandha College of Arts and Sciences (W), Namakkal 637205, IndiaDepartment of Physics, Bharathiyar Arts & Science College (W), Salem 636112, IndiaThis work deals with the vibrational spectroscopy of O-Anisic acid (OAA) and Anisic acid (AA). The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with standard B3LYP/6-31G** method and basis set combinations. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. The effects of carbonyl and methyl substitutions on the structure and vibrational frequencies have been investigated. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. The 13C and 1H NMR chemical shifts of the DFA and CA molecules were calculated using the gauge-invariant-atomic orbital (GIAO) method in DMSO solution using IEF-PCM model and compared with experimental data.http://dx.doi.org/10.1155/2013/171735 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
R. Mathammal N. Jayamani N. Geetha |
spellingShingle |
R. Mathammal N. Jayamani N. Geetha Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations Journal of Spectroscopy |
author_facet |
R. Mathammal N. Jayamani N. Geetha |
author_sort |
R. Mathammal |
title |
Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations |
title_short |
Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations |
title_full |
Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations |
title_fullStr |
Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations |
title_full_unstemmed |
Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations |
title_sort |
molecular structure, nmr, homo, lumo, and vibrational analysis of o-anisic acid and anisic acid based on dft calculations |
publisher |
Hindawi Limited |
series |
Journal of Spectroscopy |
issn |
2314-4920 2314-4939 |
publishDate |
2013-01-01 |
description |
This work deals with the vibrational spectroscopy of O-Anisic acid (OAA) and Anisic acid (AA). The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with standard B3LYP/6-31G** method and basis set combinations. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. The effects of carbonyl and methyl substitutions on the structure and vibrational frequencies have been investigated. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. The 13C and 1H NMR chemical shifts of the DFA and CA molecules were calculated using the gauge-invariant-atomic orbital (GIAO) method in DMSO solution using IEF-PCM model and compared with experimental data. |
url |
http://dx.doi.org/10.1155/2013/171735 |
work_keys_str_mv |
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