TY - JOUR ID - 106535 TI - Computational Studies of Stability, Reactivity and Degradation Properties of Ephedrine; a Stimulant and Precursor of Illicit Drugs JO - Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry JA - AJCB LA - en SN - AU - Armaković, Sanja AU - Armaković, Stevan AD - University of Novi Sad, Faculty of Sciences, Department of Chemistry, Biochemistry and Environmental Protection, Novi Sad, Serbia AD - University of Novi Sad, Faculty of Sciences, Department of Physics, Novi Sad, Serbia Y1 - 2020 PY - 2020 VL - 2 IS - 2 SP - 73 EP - 80 KW - Ephedrine (EPH) KW - Density functional theory KW - Molecular Dynamics KW - Intramolecular noncovalent interactions KW - Bond dissociation energy DO - 10.33945/SAMI/AJCB.2020.2.6 N2 - Some of the most important properties of ephedrine (EPH) molecule, related to its stability, reactivity and degradation have been computationally addressed in this work. The study has been performed based on the combination of classical and quantum-mechanical calculations to yield the lowest energy conformer. Furthermore, the most important intramolecular noncovalent interactions have been identified and their influence on the structural features have been analyzed. Energy and distribution of the frontier molecular orbitals have been analyzed in order to address the stability and charge transfer properties. The average local ionization energy descriptor has been used in order to identify the molecular sites that are sensitive towards the electrophilic attacks. Bond dissociation energies for hydrogen abstraction have been calculated in order to identify the sites of EPH sensitive towards the autoxidation mechanism. Interactions of EPH have been also investigated using the molecular dynamics simulations and calculations of radial distribution functions. UR - https://www.ajchem-b.com/article_106535.html L1 - https://www.ajchem-b.com/article_106535_6ed62cd6bb9edb96515be3b4af3f3cb8.pdf ER -