Abstract
In this paper, we investigate the quantum chemical parameters such as energy of the highest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), HOMO-LUMO energy gap (△Egap), ionization potential (I), electron affinity (A), chemical potential (μ), electronegativity (χ), hardness (η), softness (S), and electrophilicity index (ω) of liquid crystal (LC) 4-cyano-4-pentylbiphenyl with water molecule (H2O). Above quantum chemical parameters have been calculated at Becke's three-parameter hybrid exchange functional and the Lee–Yang–Parr correlation functional (B3LYP) with 6-31G(d) and 6-31G++(d,p) basis sets in the framework of density-functional theory (DFT). For comparative purposes, we also optimize 4-cyano-4-pentylbiphenyl with water molecule at Perdew-Burke-Ernzerhof (PBEPBE) with 6-31++G(d,p) level. Mulliken charge analysis infer that (-0.03e) amount of charge is being associated with the H2O at B3LYP/6-31G(d) level. This fact indicates a considerable amount of electron population is transferred from pristine 4-cyano-4- pentylbiphenyl to H2O molecule. Polarizability tensor components such as αxx, αyy, αzz, average polarizability (αav), and polarizability anisotropy (Δα) have been calculated. The most intense IR spectral characteristics of 4-cyano-4-pentylbiphenyl with water molecule are accommodated in between 3000 cm−1 to 3920 cm−1at all presented levels.
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