Conformational analysis of flephedrone using quantum mechanical models

@article{Koodziejczyk2012ConformationalAO,
  title={Conformational analysis of flephedrone using quantum mechanical models},
  author={Wojciech Kołodziejczyk and J. Jodkowski and T. M. Holmes and G. Hill},
  journal={Journal of Molecular Modeling},
  year={2012},
  volume={19},
  pages={1451 - 1458}
}
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… Expand
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Accurate modelling of group electrostatic potential and distributed polarizability in dipeptides.

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