Crystal growth, structural, optical, vibrational analysis, Hirshfeld surface and quantum chemical calculations of 1, 3, 5-triphenylbenzene single crystal

Abstract

The 1, 3, 5 - triphenylbenzene (TPB) single crystal has been grown by slow evaporation solution growth method. The lattice parameters of the grown crystal were confirmed using single crystal X-ray diffraction measurement. It shows that TPB single crystal belongs to the orthorhombic system. UV–Vis–NIR analysis reveals that grown crystal has good optical transmittance in the entire visible region. The melting and decomposition points of the grown crystal are 178 °C and 340 °C, respectively. The crystals were subjected to FT-IR and Raman analysis to confirm the various functional groups. Intermolecular interactions of the TPB crystal have been executed through Hirshfeld surface analysis. It is found that H⋯H interactions are the higher interactions (56.9%) in the total Hirshfeld surface of the molecule. Quantum chemical calculations such as optimization of the molecule structure, HOMO-LUMO, natural bond orbital analysis (NBO), Mulliken atomic charge and molecular electrostatic potential were performed using Gaussian 09W software with B3LYP function. The calculated HOMO and LUMO energy values are −6.16 eV and −1.35 eV. The molecule orbital contributions were determined using the total density of states (TDOS).