Supramolecular Structure of Phenyl Derivatives of Butanol Isomers.

ABSTRACT: Wide-angle X-ray scattering patterns were recorded for a series of aliphatic butanol isomers (n-, iso-, sec-, tert-butanol) and their phenyl derivatives (4-phenyl-1-butanol, 2-methyl-3-phenyl-1-propanol, 4-phenyl-2-butanol, and 2-methyl-1-phenyl-2-propanol, respectively) to determine their atomic-scale structure with particular emphasis on the formation of supramolecular clusters. In addition, molecular dynamics simulations were carried out and yielded good agreement with experimental data. The combination of experimental and theoretical results allowed clarification of the origin of the pre-peak appearing at low scattering angles for the aliphatic butanols and its absence for their phenyl counterparts. It was demonstrated that the location of the hydroxyl group

SUBMITTER: Grelska J 

PROVIDER: S-EPMC9125557 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature