Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations
Joint Authors
Mathammal, R.
Geetha, N.
Jayamani, N.
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-18, 18 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-10-01
Country of Publication
Egypt
No. of Pages
18
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Mathammal, R.& Jayamani, N.& Geetha, N.. 2013. Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations. Journal of Spectroscopy،Vol. 2013, no. 2013, pp.1-18.
https://search.emarefa.net/detail/BIM-451597
Modern Language Association (MLA)
Mathammal, R.…[et al.]. Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations. Journal of Spectroscopy No. 2013 (2013), pp.1-18.
https://search.emarefa.net/detail/BIM-451597
American Medical Association (AMA)
Mathammal, R.& Jayamani, N.& Geetha, N.. Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations. Journal of Spectroscopy. 2013. Vol. 2013, no. 2013, pp.1-18.
https://search.emarefa.net/detail/BIM-451597
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-451597