The Leuckart–Wallach reductive amination reaction in clandestine amphetamine synthesis is the most popular, simple, rapid, and safe non-metal reduction route, in which its mechanism is not known with certainty. The Minnesota 2006 exchange correlation functional M06-2X in conjugation with aug-cc-pVTZ basis set and SMD universal solvation model have been used to elucidate the kinetics and mechanism of the Leuckart–Wallach reaction for the formation of amphe- tamine via a ﬁve-step pathway mechanism in 1-butanol and benzene solvents. The unimolecular and bimolecular rate constants were calculated at the experimentally employed temperature 403.15 K using canonical transition state theory corrected by the quantum tunneling factors. The overall reaction is thermodynamically spontaneous and kinetically second order (ﬁrst order in ammonium formate and ﬁrst order in phenyl-2-propane) which is in agreement with experimental results. In the following, drug–DNA interaction in four different models has been studied in the water solvent using the * * mPW1B95/6–31G level of theory. The mPW1B95/6–31G energies were corrected for the basis set superposition error and the underestimation of London dispersion interactions by adding the gCP and D3(BJ) correction terms, respectively. According to the interaction energies, topological analysis of electron localization function and localized orbital locator, interaction of amphetamine with
Monatshefte für Chemie - Chemical Monthly – Springer Journals
Published: Feb 13, 2018
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