Conformational, spectroscopic and nonlinear optical properties of biologically active N,N-dimethyltryptamine molecule: a theoretical study.
Nazmiye Öner, Ömer Tamer, Davut Avcı, Yusuf Atalay
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy December 10, 2014 DOI: 10.1016/j.saa.2014.06.037 (opens in new tab)
Study at a glance
AI-extracted from the abstract| Characteristics | Theoretical or computational study Peer reviewed |
|---|---|
| Topics | 5-MeO-DMT DMT |
| Keywords | B3lyp and hseh1pbe Bioactivity N,N-Dimethyltryptamine |
| Citations | 19 |
| Key points | The small HOMO-LUMO energy gap indicates DMT is a biologically active molecule, and NLO analysis suggests it can be used as an effective NLO material. |
Abstract
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.