Ab-initio and molecular dynamics simulation of a discotic liquid crystal in ionic solution

Abstract

ABSTRACT The Physico-chemical, electro-optical and spectroscopic properties of 2,3,6,7,10,11-hexakispentyloxytriphenylene (HPTP) discotic liquid crystal (DLC) have been investigated in gas and NaCl solution using B3LYP/6-311++G(d,p) and M06-2X/6-311++G(d,p) methods. Both the computational techniques yield enhanced values of electro-optical and global reactivity descriptor parameters of HPTP LC molecule in NaCl solution. Neither of the techniques reveal a red or blue shift in the absorption spectra of the LC molecule. The electron localised function (ELF) and frontier molecular orbitals have been examined. Both in gas and solvation medium, electronic circular dichroism (ECD) spectra evidence significant optical activity of the discotic LC molecule. The range-separated hybrid functional such as LC-BLYP/LC-TDDFT formalism has also been used for estimating electronic property and excitation energy of the triphenylene LC molecule; and results obtained by LC-BLYP, B3LYP, and M06-2X computations have been juxtaposed for an extensive comparison. Furthermore, molecular dynamics simulation elucidates that stability and interaction ability of HPTP LC molecule are improved in the ionic (NaCl) solution. These findings provide a new framework for understanding the structural characteristics, and electro-optical, electronic, and dynamical behaviour of discotic triphenylene analogue in ionic solution.