Synthesis, structural and computational characterization of 2-amino-3,5-diiodobenzoic acid and 2-amino-3,5-dibromobenzoic acid

Yıldırım, M. Hakkı; Paşaoğlu, Hümeyra; Odabaşoğlu, Hakkı Yasin; Odabaşoğlu, Mustafa; Yıldırım, Arzu Özek

doi:10.1016/j.saa.2015.03.072

Cited by 6 publications

(1 citation statement)

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“…Computational studies help us to better understand electronic properties of compounds, such as HOMO-LUMO (Öztürk and Gökçe, 2017), NLO (Eryılmaz et al, 2016), tautomeric equilibrium (Yıldırım et al, 2016) and prototropy (Albayrak Kaştaş et al, 2017). As a part of our ongoing studies about the derivatives of aminobenzoic acid (Yıldırım et al, 2015), we report spectroscopic and theoretical studies of 2-amino-3methylbenzoic acid. To our knowledge, there is no study about its spectroscopic and computational characterization.…”

Section: Introductionmentioning

confidence: 99%

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

Yıldırım¹

2018

Bilge International Journal of Science and Technology Research

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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+(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.

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Section: Introductionmentioning

confidence: 99%