S. Deepthi1, Priyanka Bhatt2, J. Anjali2 and *Ch. Ravi Shankar Kumar
Keywords: Moller–Plesset, DFT, molecular structure, electronic, Gaussian, supramolecular
Abstract: Optimization of supramolecular crystals with self assembling is assessed in coupled mesogenic liquid crystal reveal interesting characteristics in computation studies with Gaussian 03, Revision E.01 using MP2, extended 3-21G (d) basis set. Adsorption of liquid crystal CS with IO focuses interesting characteristic structural features with low shear. Studies of thermal and spectroscopic studies signify the former in confirmed transition peaks with altered energies and later ensured bonding with sharp peaks of stretching and bending vibrations in functional and fingerprint regions influenced on coupling. Interestingly the vital play of potential energies with shear gained importance in stable molecular configuration, dipole moment, atomic charges, moment of inertia, critical velocity, highest occupied molecular orbital energies and lowest unoccupied molecular energies in formation of complex
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