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.
Comparable studies
Other theoretical and historical papers on 5-MeO-DMT, most cited first.
| Study | Year | Design | Participants |
|---|---|---|---|
| When the Endogenous Hallucinogenic Trace AmineN,N-Dimethyltryptamine Meets the Sigma-1 Receptor | 2009 | Theoretical or philosophical paper | |
| Analytical chemistry of synthetic routes to psychoactive tryptamines : Part I. Characterisation of the Speeter and Anthony synthetic route to 5-methoxy-N,N-diisopropyltryptamine using ESI-MS-MS and ESI-TOF-MS | 2004 | Theoretical or philosophical paper | |
| Enlightening the "Spirit Molecule": Photomodulation of the 5-HT2A Receptor by a Light-Controllable N,N-Dimethyltryptamine Derivative. | 2022 | Theoretical or philosophical paper | |
| Simple syntheses of lespedamine and 5-bromo-n,n-dimethyltryptamine based on 1-hydroxyindole chemistry | 1995 | Theoretical or philosophical paper | |
| 5-Methoxy-N,N-dimethyltryptamine: An Ego-Dissolving Endogenous Neurochemical Catalyst of Creativity | 2019 | Theoretical or philosophical paper |
Citations in the library
Cites 6
- Dimethyltryptamine and other hallucinogenic tryptamines exhibit substrate behavior at the serotonin uptake transporter and the vesicle monoamine transporter. Journal of Neural Transmission September 12, 2009
- Application of analytical methods for the structural characterization and purity assessment of N,N-dimethyltryptamine, a potent psychedelic agent isolated from Mimosa tenuiflora inner barks Microchemical Journal April 5, 2012
- In vivo long-term kinetics of radiolabeled n,n-dimethyltryptamine and tryptamine. Journal of Nuclear Medicine June 2011
- Comparison of the discriminative stimulus effects of dimethyltryptamine with different classes of psychoactive compounds in rats Psychopharmacology July 1, 2009
- Endogenous hallucinogens as ligands of the trace amine receptors: a possible role in sensory perception. Medical Hypotheses September 20, 2008
and 1 more in the library