Department of Physical Chemistry, Wroclaw Medical University, pl. Nankiera 1, 50-140 Wroclaw, Poland.
J Mol Model. 2013 Mar;19(3):1451-8. doi: 10.1007/s00894-012-1673-z. Epub 2012 Dec 14.
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.
麦角乙二胺是一种苯丙胺类似物，在化学结构上与麻黄碱、去甲伪麻黄碱和其他苯丙胺类兴奋剂相似。所有异构体的构象都在量子化学水平上进行了研究。计算分别使用 DFT 和 MP2 方法，基组分别为 6-31G 和 6-31G(d,p)。结果表明，邻位、间位和对位异构体之间存在低能构象，它们通过低能垒过渡态连接。根据波尔兹曼分布的预测，在溶液中，1-间位异构体的含量最高，增加了 10%。计算了每个分子的分子静电势表面数据，揭示了可能的反应位点。
