Theoretical calculations applied to the study of the energetics of reactions of methamphetamine synthesis and to the characterization of reactants, products and by-products
作者： Danielle Sapse , Elise Champeil , Anne-Marie Sapse
DOI: 10.1016/J.CRCI.2010.09.001
关键词:
摘要: Abstract Density Functional Theory (DFT) was used to perform quantum chemical calculations at B3LYP level, with the 6-31G** basis set, as implemented by Spartan computer program. The entities studied are reaction of synthesis MDMA (3,4, methylene dioxymethamphetamine), and a number analogs methamphetamine. have also been geometry-optimized their infrared vibrational frequencies were calculated.
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