✦ LIBER ✦

Is the water-induced potential of mean torsion of n-butane transferable to longer n-alkanes?

✍ Scribed by Pavel Jungwirth; Rudolf Zahradník

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 510 KB
Volume: 212
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89316-a

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✦ Synopsis

The solvent-induced potentials of mean torsion of four short n-alkanes were obtained by a simple statistical method proposed by Robertus, Beme and Chandler and based on molecular dynamics simulation. It was shown that, unlike the gas phase, the water- induced C,-C&-C4 torsional profile is not transferable from n-butane, where the gauche configuration is stabilized by the polar solvent, to longer n-alkanes, where the solvent effect becomes practically negligible.