Abstract
ABSTRACTDensity functional theory (DFT) is implemented for analyzing the structural and mesogenic properties of the synthesized undecyloxy benzoic acid (11OBASA) with suberic acid mesogen (11OBASA). For the present study B3LYP level of theory is adopted with 6-311G (d,p) basis set for all the computations. The bond lengths and bond angles obtained from the optimized geometry and natural bond orbital analysis confirm the presence of intermolecular hydrogen bond. Chemical reactivity is studied by the simulation of molecular electrostatic potential surface, and the nematogen phase stability is determined through charge distribution of mesogen molecules. The mesogen characteristics have been established through global and local reactivity descriptors. Nonlinear optical properties and time-dependent-DFT investigations provide the physical properties of the synthesized mesogen.
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