Effect of the conformation of the hydrophobic long chains on ionic association in aqueous solution. Theoretical study of the poly(methyleneammonium) acetate system
- 1 January 1981
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 77 (8) , 1331-1341
- https://doi.org/10.1039/f29817701331
Abstract
Potential-energy curves have been calculated in a vacuum and in aqueous solution for the R—NH+ 3…–OOC—CH3 systems, where R is a polymethylene chain with ten, twenty and thirty carbon atoms. A parameter which takes into account the degree of coiling was introduced; the solvent effect was estimated by a continuum model taking into account the ellipticity of the cavity. It was found that, unlike the gas phase, in solution there is a strong correspondence between the conformation of the aliphatic chain and the shape of the dissociation curve. It was also found that in a random-coil chain conformation some stabilization of the ion-pairs is possible.This publication has 0 references indexed in Scilit: