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13C chemical shift predictions for bakuchiol‒a recently discovered agent against organ damage

The calculations of 13C NMR chemical shifts for bakuchiol, a promising anti-aging agent, were performed using 11 functionals (B3LYP, B3PW91, BPV86, CAM-B3LYP, HCTH, HSEH1PBE, mPW1PW91, PBEPBE, TPSSTPSS, and ωB97XD) and 10 common basis sets (3-21G, 6-31G(d,p), 6-31G(d,3p), 6-31G(3d,p) 6-31G++(d,p), DGDZVP, DGDZVP2, LANL2DZ, LANL2MB) to compare with experimental data. While functionals did not strongly impact the computed 13C chemical shifts, basis sets showed a significant influence on the results. For those functionals, B3LYP, B3PW91, CAM-B3LYP, HSEH1PBE, mPW1PW91, and ωB97XD were found to have strong correlations (r 2 ≥ 0.9987) and low errors (CMAEs ≤ 1.96 ppm and CMAEs ≤ 2.49 ppm); among the tested basis sets 3-21G, DGDZVP provided the best results (r 2 ≥ 0.9980, CMAEs ≤ 2.37 ppm and CMAEs ≤ 2.67 ppm). These results would allow meaningful predictions of 13C chemical shifts for bakuchiol. |