Conformational studies of quaternary ammonium ions. Part II. Molecular mechanical calculation of conformation energies of β-substituted ethyltrimethylammonium ions
- 1 January 1975
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 2,p. 118-127
- https://doi.org/10.1039/p29750000118
Abstract
The results are reported of calcultions of the molecular geometries of choline ion, acetylcholine ion, chlorocholine ion, thiocholine ion, and n-propyltrimethylammonium ion, in which electrostatic interaction energy, van der Waals interaction energy, and torsional energy have been taken into account. The results are in good agreement with those of X-ray analysis of crystal structures and n.m.r. analysis in heavy water solutions.Keywords
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