Theoretical investigation on the 1H and 13C chemical shifts of TRODAT-1 compound with density functional theory and Hartree-Fock computational methods

The present research work investigates the 1H and 13C magnetic chemical shifts of the TRODAT-1 compound by the density functional theory (DFT) and ab-initio computational methods. The molecular structure was optimized at B3LYP and HF computational methods with 6-31G(d), 6-31+G(d), 6-31++G(d),6-31G(d,p), 6-31+G(d,p) and 6-31++G(d,p) basis sets.No imaginary frequencies were shown for considered moleculein vibrational computations. So, it proves the accuracy of our calculations.Good linear relationships are obtained between theory and experiment, which allows correcting the calculated values for systematic errors. The final accuracy of the B3LYP/6-31G(d,p) method amounts to 0.023 ppm for 1H and 0.181 ppm for 13C.