Macromolecules, Vol.28, No.1, 211-217, 1995
Equilibrium and Dynamic Conformational Studies on Model Compounds of Side-Groups of Polymer-Chains with a Potential Capability to Develop Mesomorphic Order
Experimental values of the mean-square dipole moments are reported for [4-(acetyloxy)phenyl](4-chlorophenyl)methanone (ACM), bis[4-(acetyloxy)phenyl]methanone (BACM), and 4-chlorophenyl 4-(acetyloxy)benzoate (CAB), in the temperature range 30-60 degrees C. The values of at 30 degrees C amount to 16.83, 11.17, and 14.37 D-2 for CAB, ACM, and BACM, respectively. The time evolution of the dipole moment of these compounds and that of [4-(acetyloxy)phenyl]phenylmethanone was followed by molecular dynamics (MD) simulations, and the results for and were obtained by averaging these quantities in the whole MD trajectory. In general, good agreement between theory and experiment was found.