Internal rotation of paraffinic chains in an anisotropic environment

Autor:	Jozef Šebek, Tomáš Bleha, Ján Gajdoš
Rok vydání:	1986
Předmět:	Alkane chemistry.chemical_classification Anomeric effect Stereochemistry Intermolecular force Condensed Matter Physics Biochemistry Thermotropic crystal chemistry Chemical physics Liquid crystal Monolayer Lyotropic Molecule Physical and Theoretical Chemistry
Zdroj:	Journal of Molecular Structure: THEOCHEM. 139:35-45
ISSN:	0166-1280
DOI:	10.1016/0166-1280(86)80105-1
Popis:	The influence of neighbouring rod-like molecules on the torsional potential of the paraffin molecule was investigated by the molecular-mechanics method. The environment-induced contribution V env (o) to the torsional potential was calculated for various separations of surrounding molecules and the central alkane. At small distances, the environmental constraints enhanced the rigidity and alignment of paraffin by the increase in the gauche—trans energy difference Δ E and in interconformational barriers. At intermediate separations, an unexpected stabilisation of the gauche conformation in paraffin was observed. It was classified as the anomeric effect of intermolecular origin. The calculated conformational parameters concurred with those estimated for real systems with the anisotropic mean field as are thermotropic mesophases or lyotropic monolayers and bilayers.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::dfa759a36662a687ab384ad088a8ec3c https://doi.org/10.1016/0166-1280(86)80105-1 Zobrazit plný text záznamu