Journal of Molecular Modeling 2013-03-01

Conformational analysis of flephedrone using quantum mechanical models.

Wojciech Kolodziejczyk, Jerzy Jodkowski, Tiffani M Holmes, Glake A Hill

文献索引：J. Mol. Model. 19(3) , 1451-8, (2013)

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摘要

Flephedrone is an analogue of cathinone - chemically similar to ephedrine, cathine and other amphetamines. Conformations of all isomers of flephedrone have been studied at the quantum-chemical level. Calculations have been performed using DFT and MP2 methods with two basis sets - 6-31G and 6-31G(d,p). Results show that there are low energy conformers for the ortho, meta, and para isomers that are connected by way of low-barrier transition states. Boltzmann distribution of population predicts the highest population for the 1-meta conformer with a 10% increase in solution. The molecular electrostatic potential surface data for each molecule has been calculated revealing likely reaction sites.