Structural, DFT calculations and photophysical and photochemical characteristics of 1-((E)-2-phenylethenyl)-2-(4-(2-((E)-2-phenylethenyl) phenoxy) butoxy) benzene (PPPBB)

Abstract

X- ray single crystal structure, spectroscopic and photophysical parameters of the titled compound were studied. The titled compound shows thermal stability prior to melting at 126.17 °C with ΔH value of 109.991 Jg<sup>-1</sup>. Photophysical parameters include singlet electronic absorption, molar absorption coefficient, oscillator strength and dipole moment of electronic transition, fluorescence spectra, excited state lifetime and fluorescence quantum yield for PPPBB in different solvents. PPPBB displays a little change in maximum absorption and emission spectra with solvent polarity, indicating a slight change in dipole moment of dye molecules upon excitation. The dipole moments (Δμ ) difference between the excited and ground state was obtained from Lippert-Mataga method. Ground and electronic excited states geometric optimization was performed using density functional theory (DFT) and time-dependent density functional theory (TD-DFT), complemented with spectral findings. A good agreement between theoretical data and experimental observations was found. The net photochemical quantum yield (ϕ<sub>c</sub>) of PPPBB dye was calculated in various solvents.