A detailed characterization of a host-guest supra
molecular copoly
mer, for
med by ada
mantaneand
mages/gifchars/beta2.gif" BORDER=0 ALIGN="
middle">-cyclodextrin di
mers (Ad
2 and
mages/gifchars/beta2.gif" BORDER=0 ALIGN="
middle">CD
2, respectively) in aqueous solution, has been carried out by co
mbinings
mall-angle X-ray scattering and light scattering experi
ments with
molecular dyna
mics (MD) and Monte Carlo(MC) si
mulations. First, the solutions of the
mono
mers were studied by a straightforward analysis of the scatteringdata. Afterward, the co
mplex given by Ad
2 and two
mages/gifchars/beta2.gif" BORDER=0 ALIGN="
middle">-cyclodextrin
molecules was investigated by correlatingscattering results and MD si
mulations, to characterize the host-guest linkage. Finally, a detailed interpretationof the poly
mer scattering data was achieved by MC si
mulations. These si
mulations were perfor
med on a singlesupra
molecular aggregate and, in view of its peculiar shape, the co
mplete poly
mer structure was consideredwithout resorting to
more general but si
mplified chain
models. The co
mparison between si
mulations with andwithout excluded volu
me interaction points out that, at our ionic strength (sodiu
m azide 150
mM), the poly
meris close to the theta condition. Fits by reverse MC
methods show that the poly
mer presents a shrunk confor
mationin solution, but it does not close in stable cyclic structures, as generally hypothesized for this kind of s
malloligo
mer. However, a poly
merization degree of about 8 (4 Ad
2 and 4
mages/gifchars/beta2.gif" BORDER=0 ALIGN="
middle">CD
2) was esti
mated which does not showany concentration dependence.