Theoretical study via DFT for prediction of 13C and 1H NMR data of two diterpenoids derived from the root of Salvia grandifolia

Renato Araújo da Costa, Sebastião Gomes Silva, Silvana de Oliveira Silva, Jorddy Neves Cruz, Wanessa Almeida da Costa, Luciane do Socorro Nunes dos Santos Brasil, Rai Campos Silva, Cleydson Breno Rodrigues Santos, Cláudio Nahum Alves, Davi do Socorro Barros Brasil


The DFT method has become a promising alternative in support of traditional NMR experimental techniques, comparing experimental data with theoretical data, achieving accurate and satisfactory results. In the present study, the experimental data of two diterpenes are compared to the theoretical data obtained by the GIAO method, applying the DFT levels B3LYP/cc-pVDZ and B3PW91/DGDZVP to verify the degree of correlation, significance and predicta­bility of the models obtained with the purpose of proving which of the computational methods is the most efficient for this class of substances. The theoretical NMR values obtained at B3LYP/cc-pVDZ were the more satisfactory: they showed better linear correlations, presenting greater degrees of adjustments, significance and predictability compared to the B3PW91/DGDZVP method and were used to define Hα and Hβ 1, 2, 3, 6 and 7 for diterpene 1 and 1, 2, 3, 6 and 7 for diterpene 2, which was not possible using experimental data, showing that the quantum method used can help in the structural elucidation of natural products.


statistical analysis; B3LYP/cc-pVDZ; linear regression

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