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

N,N-dimethyltryptamine (DMT), often called the near-death molecule, was modeled using two density functional theory methods (B3LYP and HSEh1PBE). The calculations showed a small energy gap between the highest occupied and lowest unoccupied molecular orbitals, indicating DMT is biologically active. Large hyperconjugation interaction energies suggest molecular charge transfer occurs within DMT. Nonlinear optical (NLO) analysis indicates DMT can serve as an effective NLO material.

Study at a glance

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.