Conformational Preferences of 2-Phenethylamines. A Computational Study of Substituent and Solvent Effects on the Intramolecular Amine-Aryl Interactions in Charged and Neutral 2-Phenethylamines

摘要

A computational investigation of the conformational preferences of 2-phenethylamines has been carried out with a variety of techniques. To determine the intrinsic (in the absence of a solvent medium) conformational preferences of 2-phenethylamines system, ab initio calculations at various levels of theory up to the MP2/6- 311+G(d,p)//MP2/6-31g(d,p) level were carried out. This is the most sophisticated level of theory that has been applied to this biologically important system to date.