Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis

Year 2020, Volume: 5 Issue: 1, 17 - 22, 31.12.2020

Ahmet Kunduracıoğlu

Abstract

2–AMINO–5–BROMOBENZOIC ACID and its tautomeric forms have been investigated for structural properties and molecular orbitals. HOMO–LUMO surfaces and FT–IR, FT–RAMAN analysis were carried out in an integrated approach. The molecule was handled as a sum of three tautomeric forms one of which has four isomers. The molecule was examined as a whole and partially according to tautomeric forms and geometrical isomers. For quantum chemical calculations, DFT was used in the B3LYP level and 6.31G* basis set. Computations were carried out via SPARTAN 14 software.

Keywords

Benzoic acid derivatives, DFT, Spectral analysis, HOMO LUMO, tautomery

Supporting Institution

Bursa Uludağ University, Pamukkale University,

Project Number

HZL-2014/5

Thanks

Pamukkale Ünv

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