Vila, José L.Bravo, José A.2026-03-232026-03-2320240250-546010.34098/2078-3949.41.2.5https://doi.org/10.34098/2078-3949.41.2.5https://andeanlibrary.org/handle/123456789/97804Vol. 41, No. 2Propiedades conformacionales de RMN de 1H y 13C calculadas con Spartan 18 y datos experimentales de 400/125,77 MHz de β-orcinolcarboxilato de metilo y atranorina, un estudio comparativo . Los parámetros estructurales del metil β-orcinolcarboxilato y la atranorina se determinaron mediante B3LYP con el conjunto base 6-31G*. Se presentan los resultados de la estructura molecular optimizada y se comparan con los datos de rayos X disponibles de las moléculas. Se expone y discute un análisis comparativo de los espectros de RMN 1H y 13C experimentales y los valores calculados. Los cálculos cuánticos teóricos dieron como resultado un buen enfoque de determinación estructural predictiva para moléculas orgánicas pequeñas.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.enNMR spectraSpartan 18 softwareAtranorinMethyl β-orcinolcarboxylateChemical shiftsLichensEspectros de RMNSoftware Spartan 18AtranorinaMetil β-orcinolcarboxilatoDesplazamienros químicosLíquenes1 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 study1 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 studyArtículo Científico Publicado