화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.571, No.1, 30-39, 2013
Molecular Structure and Ordering in a Fluorinated Smectogenic Compound-A Statistical Thermodynamic Approach
In the present paper, molecular structure and ordering in a fluorinated smectogenic compound 4-propyloxyphenyl 4-(4-trifluoromethyl-benzoyloxy) benzoate (FLUORO) with respect to translatory and orientational motions have been reported. The evaluation of net atomic charges and dipole moments at each atomic center has been carried out through the complete neglect differential overlap (CNDO/2) method. The modified RayleighSchrodinger perturbation method along with multicentered-multipole expansion method has been employed to evaluate the long-range intermolecular interactions, while a 6-exp potential function has been assumed for the short-range interactions. The total interaction energy values obtained through these computations have been used to calculate the probability of each configuration at room temperature (300K), smecticisotropic transition temperature (488K), and above transition temperature (550K) using the MaxwellBoltzmann formula. Further, thermodynamic parameters such as Helmholtz free energy and entropy have been computed during the different modes of interactions. An attempt has been made to understand the phase behavior and ordering of the compound based on the thermodynamic parameters introduced in the paper.