STATIC AND DYNAMIC MOLECULAR MECHANICS MODELING AND X-RAY-SCATTERING CALCULATIONS FOR A CYCLIC SILOXANE MACROMOLECULE

A liquid crystalline system consisting of cyclic penta(methylsiloxane) cores with biphenylyl 4-propoxybenzoate mesogens is studied with resp ect to its molecular conformation and the intermolecular ordering of p endant groups by employing molecular mechanics calculations, while a m olecular dynamics simulation indicates the degree of conformational fl exibility. The calculated X-ray scattering patterns for these structur es provide insight into the origin of the experimentally observed resu lts. A good agreement is found between the calculated and experimental reflections data, supporting the 'cylinder' global topology as the ba sis for forming a 'columnar' structure. Further, a comparison of the c alculated and experimental meridional sections shows a strong similari ty of both the meridional intensities and d-spacings.