화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.570, No.1, 43-52, 2013
The Remarkable Effect of Solvents on Smectogen Having a V-Shaped Conformation A Computational Model
The effect of solvents on a smectogen, N-n-undecyl-D-gluconamide, having a V-shaped conformation has been carried out with respect to translational and orientational motions. The complete neglect differential overlap method has been employed to compute the net atomic charge and atomic dipole moment components at each atomic center. The modified RayleighSchrodinger perturbation theory along with the multicenteredmultipole expansion method has been employed to evaluate the long-range intermolecular interactions, while a 6-exp potential function has been assumed for short-range interactions. The total interaction energy values obtained through these computations have been used as input to calculate configurational probability in non-polar organic solvents, i.e., carbon tetrachloride (CCl4) and chloroform (CHCl3) using the MaxwellBoltzmann formula at room temperature (300K). It has been observed that the molecule produce remarkable property in the solvents. Further, an attempt has been made to develop a new and interesting model for smectogen at molecular level.