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 Peer reviewed DOI: 10.1016/j.saa.2014.06.037 via PubMed
Summary
Molecular modeling of N,N-dimethyltryptamine (DMT) using B3LYP and HSEh1PBE levels of density functional theory reveals that it is a biologically active molecule due to a low energy gap between HOMO and LUMO. The study indicates significant molecular charge transfer in DMT, supported by large hyperconjugation interaction energies. Additionally, non-linear optical (NLO) analysis suggests that DMT has potential as an effective NLO material.
Study at a glance
| Key finding | The calculations show that DMT is a biologically active molecule with a low energy gap between HOMO and LUMO. |
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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.