Abstract

A new model is proposed for the calculation of the solvation effect for hydrogen-bonded ionic species. The model is applied to a group of phenethylamine and amphetamine derivatives possessing a cationic ammonium group. This N+H3 moiety is common among many compounds of biological interest. A detailed description of the solvation model is presented. The conformational properties of the amphetamine derivatives 2,5-dimethoxy-4-methyl-amphetamine (DOM), “ethyl DOM,” and “cyclopropyl DOM” are discussed and an “active conformer” is proposed. The CAMSEQ software system was employed in this study.

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