Unveiling the influence of fluorine substitution on NLO and vibrational Properties: A computational exploration of N-(4-decylphenyl)-1-(4-(pentyloxy)phenyl)methanimine liquid crystal derivatives

Abstract

This study investigates the impact of fluorine substitution on the properties of N-(4-decylphenyl)-1-(4-(pentyloxy)phenyl)methanimine liquid crystal (5O.10). By systematically replacing hydrogen atoms with fluorine within the 5O.10 molecule, a nuanced understanding of the structural alterations and consequent property variations is achieved. Density Functional Theory (DFT) computations, incorporating the B3LYP functional and the 6-311G(d,p) basis set, are employed to explore the electronic, optical, and vibrational characteristics of the studied compounds. Geometrical optimization reveals dependency of energy on fluorine substitution, while electrostatic potential (ESP) analysis highlights charge distribution variations. Dipole moment analysis elucidates fluorine’s influence on molecular asymmetry, with proximity to electronegative atoms affecting dipole moments. Nonlinear optical (NLO) analysis reveals fluorination’s impact on polarizability and hyperpolarizability, crucial for optical material design. Raman spectroscopy illustrates vibrational mode alterations induced by fluorine substitution. Overall, this comprehensive study provides valuable insights into the role of fluorine substitution in tailoring the properties of LCs, guiding the design of novel materials for diverse applications.