Properties of the guest molecules in the 1,10-dibromodecane/urea inclusion compound a molecular dynamics simulation study

Abstract

A molecular dynamics (MD) simulation of the 1,10-dibromodecane/urea inclusion compound has been carried out at a temperature of 300 K to investigate various local structural properties of the 1,10-dibromodecane guest molecules within the urea tunnel structure. The bromine radial distribution function determined from the MD simulation indicates a broad distribution for the intermolecular BrA ⋯ Br distance, but considerably narrower distributions for intramolecular Br ⋯ C distances. This supports information determined experimentally viabromine K-edge EXAFS spectroscopy. The MD simulation provides evidence that a small proportion of the 1,10-dibromodecane molecules contain a gaucheend-group, and provides direct evidence for the interconversion between gaucheand trans end-group conformations on a timescale of the order of picoseconds. The MD simulation indicates that there is substantial dynamic disorder of the 1,10-dibromodecane guest molecules within the urea tunnel structure. These local structural properties and dynamic properties of the 1,10-dibromodecane guest molecules, determined from the MD simulation, are compared directly with corresponding information established viaexperimental approaches.