Infrared and NMR Spectral Analyses and Computational Studies of 2-amino-3-methylbenzoic acid

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Bilge International Journal of Science and Technology Research
Volume:2 Issue:1
Infrared and NMR Spectral Analyses and Computational Studies of 2-amino-3-methylbenzoic acid

Infrared and NMR Spectral Analyses and Computational Studies of 2-amino-3-methylbenzoic acid

Authors : Muhammet Hakkı YILDIRIM

Pages : 74-82

Doi:10.30516/bilgesci.393717

View : 21 | Download : 11

Publication Date : 2018-03-25

Article Type : Research Paper

Abstract :Detailed infrared spectrum in gas phase, NMR spectra analyses and theoretical studies of 2-amino-3-methylbenzoic acid were performed with DFT/B3LYP/6-311G+insert ignore into journalissuearticles values(2d,p); level of method in Gaussian 09W. Ground state molecular geometries of monomeric and dimeric structures were calculated in vacuum and compared to the experimental XRD results. Potential energy surface graphics of the proton transfer and torsional tautomerism process were obtained. Also, HOMA aromaticity chancing graphics were drowned in mentioned process. The IR band assignments and the decompositions of potential energy for each band were done using theoretical calculations. 1 H and 13 C NMR chemical shifts analyses were performed by using GIAO NMR calculations with SCRF solvent model.
Keywords : Anthranilic acid, FT IR, NMR, DFT, HOMA analysis

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