title: Conformational, spectroscopic and nonlinear optical properties of biologically active N,N-dimethyltryptamine molecule: a theoretical study.
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.
authors.affiliation: Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187 Sakarya, Turkey.
authors.forename: Nazmiye
authors.initials: N
authors.lastname: Öner
authors.affiliation: Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187 Sakarya, Turkey. Electronic address: omertamer@sakarya.edu.tr.
authors.forename: Ömer
authors.initials: Ö
authors.lastname: Tamer
authors.affiliation: Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187 Sakarya, Turkey.
authors.forename: Davut
authors.initials: D
authors.lastname: Avcı
authors.affiliation: Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187 Sakarya, Turkey.
authors.forename: Yusuf
authors.initials: Y
authors.lastname: Atalay
mesh_terms: D006213:Hallucinogens / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D004130:N,N-Dimethyltryptamine / Q000737:chemistry*; D011789:Quantum Theory; D013057:Spectrum Analysis
chemical_list: D006213:Hallucinogens; D004130:N,N-Dimethyltryptamine
keywords: B3LYP and HSEh1PBE; Bioactivity; N,N-dimethyltryptamine; NLO and NBO analysis