title: Crystal growth and properties of NLO optical crystal - Butylated Hydroxy Toluene (BHT).
abstract: 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.
authors.affiliation: Department of Physics, SCSVMV University, Kanchipuram 631561, India.
authors.forename: R
authors.initials: R
authors.lastname: Raja
authors.affiliation: Department of Physics, L.N.Govt. Arts College, Ponneri 601204, India. Electronic address: sri_sesha@yahoo.com.
authors.forename: S
authors.initials: S
authors.lastname: Seshadri
authors.affiliation: Department of Physics, Pallavan College of Engineering, Kanchipuram 631501, India.
authors.forename: T
authors.initials: T
authors.lastname: Gnanasambandan
authors.affiliation: Department of Physics, M.N.M. Jain College of Engg, Thoraipakkam, Chennai, India.
authors.forename: R R
authors.initials: RR
authors.lastname: Saravanan
mesh_terms: D002084:Butylated Hydroxytoluene / Q000737:chemistry*; D003460:Crystallization; D018360:Crystallography, X-Ray; D004055:Differential Thermal Analysis; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics; D013818:Thermogravimetry
chemical_list: D002084:Butylated Hydroxytoluene
keywords: B3LYP; MEP; NBO; NLO; XRD