DFT characterization of MDMA methylene homologue, a chemical compound with psychoactive properties

The aim of this work was to perform a theoretical vibrational characterization of a new psychoactive MDMA methylene homologue. The molecular geometry and harmonic vibrational frequencies in the ground state have been calculated by using the density functional theory (DFT) with B3LYP hybrid functional and 6-311G(d,p) as basis set. We have chosen for computation B3LYP functional because it is a relatively inexpensive and yet quite an accurate method of predicting molecular structures, energies, and frequencies. The assignment of the vibrational wavenumbers has been performed based on the potential energy distribution by using the VEDA 4 software. The results indicate a good agreement between the calculated and experimental vibrational frequencies. Finally, we have evaluated the chemical potential of studied compound by computing different quantum chemical descriptors.