IS THE WATER-INDUCED POTENTIAL OF MEAN TORSION OF N-BUTANE TRANSFERABLE TO LONGER N-ALKANES

The solvent-induced potentials of mean torsion of four short n-alkanes were obtained by a simple statistical method proposed by Robertus, Be rne and Chandler and based on molecular dynamics simulation. It was sh own that, unlike the gas phase, the water-induced C1-C2-C3-C4 torsiona l profile is not transferable from n-butane, where the gauche configur ation is stabilized by the polar solvent, to longer n-alkanes, where t he solvent effect becomes practically negligible.