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Spectroscopic studies on some phenylethylamine drugs: Molecular orbital calculations
Author(s) -
AbuEittah R. H.,
Hamed M. M.,
Abdou M. M.
Publication year - 1987
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.560310603
Subject(s) - ephedrine , pseudoephedrine , chemistry , conformational isomerism , dipole , molecular orbital , molecule , computational chemistry , molecular electronic transition , organic chemistry , neuroscience , biology
The electronic absorption spectra of some phenylethylamine drugs, namely, d ‐pseudoepherine, l ‐pseudoephedrine, l ‐ephedrine, dl ‐ephedrine dl ‐norephedrine, phenylethylamine, methoxyphenamine, and l ‐noradrenaline were investigated in polar and nonpolar solvents. The observed transitions were interpreted, and the role of σ‐π interaction was explored. Molecular orbital calculations were performed on representatives of the above group of compounds, namely, d ‐pseudoephedrine, l ‐ephedrine, and l ‐noradrenaline using the INDO procedures and adopting the best conformer of the molecule. The transition energy, band intensity, and dipole moments were calculated and corresponded satisfactorily with the experimental values.