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Conformation energies and electronic structure of phenethylamine and amphetamine

✍ Scribed by George G. Hall; Colin J. Miller; Gary W. Schnuelle

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
326 KB
Volume
53
Category
Article
ISSN
0022-5193

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✦ Synopsis

A study has been made of the energy surface as the conformation of the side chain is varied in the protonated form of phenethylamine and amphetamine. The calculations use ab initio methods in the molecular orbital approximation to find the waveftmction and the energy. The most stable configuration of each free molecule is predicted to be one in which the side chain is folded over the ring, but the fully extended configuration also has a local minimum. It is suggested that solvent effects may stabilize this configuration more than the folded one. Many features of the electronic structure remain invariant as the conformation varies. The n electron densities, however, do exhibit significant changes and show that the ring is strongly polarized by the N + ion as it approaches the ring. It is this effect that stabilizes the folded configuration.

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