The Remarkable Effect of Solvents on Smectogen Having a V-Shaped Conformation – A Computational Model

Abstract

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 Rayleigh–Schrodinger perturbation theory along with the multicentered–multipole 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 Maxwell–Boltzmann formula at room temperature (300 K). 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.

Keywords:

• Effect of solvent
• N-n-undecyl-D-gluconamide
• smectogen

Acknowledgments

The financial support rendered by the University Grants Commission (UGC) and the Council of Scientific & Industrial Research (CSIR), New Delhi, India is gratefully acknowledged.