Conformational, spectroscopic and nonlinear optical properties of biologically active N,N-dimethyltryptamine molecule: a theoretical study.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy December 10, 2014 Nazmiye Öner, Ömer Tamer, Davut Avcı et al. 19 citations
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.