Ar. George et Kdm. Harris, PROPERTIES OF THE GUEST MOLECULES IN THE 1,10-DIBROMODECANE UREA INCLUSION COMPOUND - A MOLECULAR-DYNAMICS SIMULATION STUDY, Journal of materials chemistry, 4(11), 1994, pp. 1731-1735
A molecular dynamics (MD) simulation of the 1,10-dibromodecane/urea in
clusion compound has been carried out at a temperature of 300 K to inv
estigate various local structural properties of the 1,10-dibromodecane
guest molecules within the urea tunnel structure. The bromide radial
distribution function determined from the MD simulation indicates a br
oad distribution for the intermolecular Br...Br distance, but consider
ably narrower distributions for intramolecular Br...C distances. This
supports information determined experimentally via bromine K-edge EXAF
S spectroscopy. The MD simulation provides evidence that a small propo
rtion of the 1,10-dibromodecane molecules contain a gauche end-group,
and provides direct evidence for the interconversion between gauche an
d trans end-group conformations on a timescale of the order of picosec
onds. The MD simulation indicates that there is substantial dynamic di
sorder of the 1,10-dibromodecane guest molecules within the urea tunne
l structure. These local structural properties and dynamic properties
of the 1,10-dibromodecane guest molecules, determined from the MD simu
lation, are compared directly with corresponding information establish
ed via experimental approaches.