Investigation of the Influence of Solvent Polarity and Temperature on the Vibrational Spectra, Photophysical Properties, Optical, and Thermodynamic Characteristics of 1-Benzofuran: A Density Functional Theory Approach

1-Benzofuran is a heterocyclic compound with fused benzene and furan rings that is used in materials science, nonlinear optics, drug development and pharmacology. This study investigated how solvent polarity and temperature affect vibrational spectra, photophysical properties, and thermodynamic behavior. Using semiempirical, Hartree–Fock, and DFT (B3LYP) methods with basis sets such as 6–31 + G (d,p), 6–311 + G (d,p), and aug-cc-pVDZ, it was found that solvent polarity influenced bond angles, bond lengths, dipole moments, HOMO‒LUMO gaps, and thermodynamic properties. Solvation effects in water were observed in the FT-IR and FT-Raman spectra, with peak shifts due to hydrogen bonding. The electrostatic potential map revealed electrophilic and nucleophilic regions important for receptor binding. The nonlinear optical properties increased significantly with increasing solvent polarity, reaching α = 230.14 a.u. and β = 314.02 a.u. in polar solvents. As the temperature increased from 100 to 1000 K, the heat capacity, enthalpy, and entropy increased, leading to instability. The absorption spectra showed peaks at 240–300 nm in polar solvents, with a bathochromic shift of 5.11 nm. This study offers insights into the photophysical and optical properties of 1-benzofuran in different solvents and at different temperatures.

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