Abstract

VILA, José L.  and  BRAVO, José A.. ¹ H and ¹³ C NMR conformational properties calculated by Spartan 18, and 400/125.77 MHz experimental data of methyl β-orcinolcarboxylate and atranorin, a comparative study. Rev. Bol. Quim [online]. 2024, vol.41, n.2, pp.54-60. ISSN 0250-5460.  https://doi.org/10.34098/2078-3949.41.2.5.

1H and 13C NMR properties calculated by Spartan 18 and 400/125.77 MHz experimental data of methyl β-orcinolcarboxylate and atranorin, a comparative study The structural parameters of methyl β-orcinolcarboxylate and atranorin were determined by B3LYP with the base set 6-31G*. The results of the optimized molecular structure are presented and compared with the available X-ray data of the molecules. A comparative analysis of the experimental 1H and13C NMR spectra and calculated values is exposed and discussed. The theorectical quantum calculations resulted a good predictive structural determination approach for small organic molecules.

Keywords : NMR spectra; Spartan 18 software; Atranorin; Methyl β-orcinolcarboxylate; Chemical shifts; Lichens.

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