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This study explores the unique characteristics of two fluorinated liquid crystalline compounds belonging to the 5O.12 family of calamitic liquid crystalline materials. Employing Density Functional Theory (DFT) analysis with the B3LYP functional and 6–311G(d,p) basis set, comprehensive computational simulations were conducted to unravel their electronic structure, thermodynamic properties, and spectroscopic behavior. The investigation delves into key aspects, including geometrical optimization, Atomic Polar Tensor (APT) charge distribution, thermodynamic properties, frontier orbital analysis, Nonlinear Optical (NLO) parameters, and Raman spectroscopy. The results highlight subtle variations in molecular properties, providing valuable insights into the compounds stability, reactivity, and potential applications. Compound b, in particular, exhibits enhanced nonlinear optical properties, making it a promising candidate for applications in this domain. The findings contribute to a fundamental understanding of fluorinated liquid crystalline compounds and their potential utilization in advanced technological applications.