Conformational, spectroscopic and nonlinear optical properties of biologically active N,N-dimethyltryptamine molecule: A theoretical study

• The molecular modeling of DMT was carried out.
• Small HOMO–LUMO energies proved the biological activity of DMT.
• Theoretical data can replace the experimental ones.
• DMT can be used an efficient NLO material.

The effective psychoactive properties of N,N-dimethyltryptamine (DMT) known as the near-death molecule have encouraged the imagination of many research disciplines for several decades. Although there is no theoretical study, a number of paper composed by experimental techniques have been reported for DMT molecule. In this study, the molecular modeling of DMT was carried out using B3LYP and HSEh1PBE levels of density functional theory (DFT). Our calculations showed that the energy gap between HOMO and LUMO is low, demonstrating that DMT is a biologically active molecule. Large hyperconjugation interaction energies imply that molecular charge transfer occurs in DMT. Moreover, NLO analysis indicates that DMT can be used an effective NLO material.

The Mulliken atomic charges specified by different colors (dark green: slightly positive, light green: most positive; dark red: slightly positive and light red: most negative) and direction of dipole moment.Figure optionsDownload as PowerPoint slide