DFT simulations of synthetic cannabinoids, urea and thiourea vibrational analysis via Raman spectroscopy

Abstract

Raman spectroscopy simulations are of fundamental importance to improve molecular spectral analysis. The spectral analysis performed in this work allowed the authors to better understand the spectral uniqueness and identify the fingerprints of each molecule. Moreover, a wide range of synthetic cannabinoids spectra was simulated in partnership with the Brazilian Federal Police. The data obtained, can be employed to support the experimental detection of synthetic cannabinoids. Furthermore, the simulations of urea and thiourea contributed both to understanding their role as linkers and to interpreting experimental spectra obtained by the Fotonanobio laboratory, located at the Curitiba campus of the Federal University of Technology – Paraná. Finally, part of the in silico results was obtained in vacuum, and part of them in water as an implicit solvent, all generated by the ORCA 5.0.4 simulation program. This dissertation presents Raman spectral simulations using density functional theory (DFT) of the molecules urea and thiourea (B3LYP/def2-QZVP) with water as an implicit solvent via SMD package, as well as seven synthetic cannabinoids (ADB-BUTINACA, MAB-CHMINACA, AB-CHMINACA, ADB-FUBINACA, AKB-48, SCHEMBL4120448 and CHEMBL3264147) (B3LYP/def2-TZVP).