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Conformational energy calculations of some amphetamine analogs using a new solvation model
Author(s) -
Weintraub H. J. R.,
Nichols D. E.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560140731
Subject(s) - solvation , phenethylamine , chemistry , conformational isomerism , moiety , amphetamine , cationic polymerization , computational chemistry , ionic bonding , hydrogen bond , stereochemistry , organic chemistry , ion , molecule , neuroscience , biology , dopamine
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 + H 3 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.