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.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
November 5, 2024
Utkirjon Holikulov, Aleksandr S Kazachenko, Noureddine Issaoui et al.
14 citations
Psilocin, the psychoactive compound in Psilocybe mushrooms, was studied using computational chemistry to predict how different solvents affect its structure and properties. Theoretical calculations at the B3LYP/6-311++G(d,p) level showed that polar solvents like water, acetonitrile, dimethylsulfoxide, and tetrahydrofuran influence the molecule's geometry, spectroscopic signatures (Raman, IR, UV-Vis), frontier molecular orbitals, electrostatic potential surface, and nonlinear optical behavior. Non-covalent interactions between psilocin and solvent molecules were characterized using Atoms in Molecules analysis, reduced density gradient, electron localization function, and localization orbital locator methods. Computed spectra matched experimental FT-IR, FT-Raman, and UV-Vis spectra closely, validating the theoretical approach.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
June 5, 2024
Jennifer A Cavalcante, Jamille C Souza, Jarbas J R Rohwedder et al.
3 citations
A compact, low-cost near-infrared (NIR) spectrophotometer, combined with chemometric models, can classify ecstasy tablets and estimate their active ingredient content with over 96% accuracy. Using seized samples from the Brazilian Federal Police, the study applied SIMCA, LDA, PLS-DA, and PLS regression to spectral data. The models estimated total active compounds, MDMA, and MDA with root mean square errors of 4.4%, 4.2%, and 2.7% (m/m), respectively. The approach offers a practical protocol for in-field forensic screening, though limitations such as false positives and negatives are discussed, and a new method to improve classification robustness is proposed.