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 <mu(2)> are repo rted for [4-(acetyloxy)phenyl](4-chlorophenyl)methanone (ACM), bis[4-( acetyloxy)phenyl]methanone (BACM), and 4-chlorophenyl 4-(acetyloxy)ben zoate (CAB), in the temperature range 30-60 degrees C. The values of < mu(2)> 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 o f these compounds and that of [4-(acetyloxy)phenyl]phenylmethanone was followed by molecular dynamics (MD) simulations, and the results for <mu(2)> and <mu> were obtained by averaging these quantities in the wh ole MD trajectory. In general, good agreement between theory and exper iment was found.