Solvent effects on NMR shielding tensors of hallucinogenic mescaline using Density Functional Theory (DFT) and NBO analysis

Quantum mechanics methods were used to analyze the effects of ring electronic delocalizations and solvent structure on the 15N and 17O NMR shielding tensors of hallucinogenic mescaline. Results represented that the NMR shielding tensors are dependent on the molecular and solvent chemical environment. However, their values are different for the considered solvents and atoms. The comparison of NMR and NBO parameters of the considered atoms represented that atoms of oxygen which have similar chemical position, they have also similar chemical sheilding and NBO parameters; e.g. O(14) and O(19) atoms. However, the structural symmetry has been reflexed in NBO and NMR parameters for mescaline.

Keywords:

Mescaline , Solvent effect , NMR tensors , NBO analysis