Computational investigation of methamphetamine and its halogenated derivatives as the main source of pain and skin itching

Abstract

The structures and stabilityof methamphetamine and its halogenated derivatives as the main causes of increasing blood pressure, heart rate and arrhythmia chronic has been investigated Via NMR, Frequencies Calculation and CHELPG analysis. The structures of methamphetamine and halogenated derivatives were designed primarily using of Chem. Bio Draw and their geometry has been optimized at the MP2/6-31Gcomputational level. Frequencies calculations have been carried out to confirm that the structures obtained correspond to energetic minima. According to the obtained thermodynamic parameters, the Gibbs free energy (ÄG) and standard enthalpies (ÄH) of all these molecules are positive and theyhave unstable structure.Moreover the Natural Bond Orbital (NBO) analysis has provided the detailed insight into the type of hybridization and the nature of bonding inthese molecules.