The Modified Scott Test, a commonly used drug field test for the identification of cocaine, has been found to yield false positives. In this computational study, the MO6 hybrid functional was used in accordance with the LANL2DZ effective core potential basis set in order to map out the potential energy surface for the steps of the Modified Scott Test. Additional polarization functions were added to H, N, C, and Cl. In order to ease the computational burden, SCN- ligands were modeled with Cl- and the bidentate cocaine ligand was modeled with NH3 and COH2. For all Co complexes, both high and low spin states were tested and second derivatives were calculated at all stationary points to ensure energy minima. Calculations were performed in the gas and solvent phase in order to more closely mimic the actual Modified Scott Test. Furthermore, excited-state calculations were performed with the TDDFT method in an attempt to match experimental UV-vis results and account for the color changes found in the Modified Scott Test. The differentiation in the three steps of the Modified Scott Test exhibited unique energy data in solvent to depict a probable mechanism. The identification of this mechanism highlights the potential for fallibility within the Scott Test and the relevance of further analytical studies to deter false positives.

Mechanistic evaluation of the Modified Scott Test through computational chemistry methods

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.