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

Kunduracıoğlu A.

OPEN JOURNAL OF NANO, vol.5, no.1, pp.17-22, 2021 (Peer-Reviewed Journal)

  • Publication Type: Article / Article
  • Volume: 5 Issue: 1
  • Publication Date: 2021
  • Journal Name: OPEN JOURNAL OF NANO
  • Page Numbers: pp.17-22
  • Bursa Uludag University Affiliated: Yes

Abstract

2–Amino–5–bromobenzoic acid (ABBA) 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.