Crystal growth and properties of NLO optical crystal – Butylated Hydroxy Toluene (BHT)

•The BHT crystals were grown from saturated solution by slow evaporation technique.•Quantum chemical calculations B3LYP using 6-31G(d,p) basis sets were carried out.•The first order hyperpolarizability and HOMO, LUMO energy gap were theoretically predicted.•The stability of the molecule have been analyzed using NBO/NLMO technique.•The TGA and DTA analysis of BHT was carried out.

Crystallographic, experimental and theoretical density functional theory (DFT) of Butylated Hydroxy Toluene (BHT) are investigated. The grown crystals were identified by single crystal X-ray analysis. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of BHT is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO/NLMO analysis. The molecular electrostatic potential (MESP) mapping is very useful in the investigation of the molecular structure with its physiochemical property relationship. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charge is also calculated. Because of vibrational analysis, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV–Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals. The grown crystals were characterized by measuring their thermal properties by Differential Thermal Analysis (DTA) and Thermo Gravimetric Analysis (TGA) measurements.

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