title: Conformational analysis of flephedrone using quantum mechanical models.
abstract: 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.
authors.affiliation: Department of Physical Chemistry, Wroclaw Medical University, pl. Nankiera 1, 50-140 Wroclaw, Poland.
authors.forename: Wojciech
authors.initials: W
authors.lastname: Kolodziejczyk
authors.forename: Jerzy
authors.initials: J
authors.lastname: Jodkowski
authors.forename: Tiffani M
authors.initials: TM
authors.lastname: Holmes
authors.forename: Glake A
authors.initials: GA
authors.lastname: Hill
mesh_terms: D000470:Alkaloids / Q000737:chemistry; D000662:Amphetamines / Q000737:chemistry; D015198:Designer Drugs / Q000737:chemistry*; D008968:Molecular Conformation; D011427:Propiophenones / Q000737:chemistry*; D011619:Psychotropic Drugs / Q000737:chemistry*; D055672:Static Electricity
chemical_list: D000470:Alkaloids; D000662:Amphetamines; D015198:Designer Drugs; D011427:Propiophenones; D011619:Psychotropic Drugs; C023665:cathinone; C578181:4-fluoromethcathinone