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In this work using the slow evaporating solution growth method a third-order nonlinear optical single crystal of 8-hydroxyquinolinium trichloroacetate (8HQTC). This article discusses the use of density functional theory (DFT) methods to relate the crystal structure and molecular chattels. Further it has been accomplished by molecular optimization, Mulliken atomic charge distribution, boundary molecular orbital (FMO) and molecular electrostatic potential map analysis for systematic computational exploration. [ABSTRACT FROM AUTHOR]

In the present study, various properties of 3,5-(4-hydroxyphenyl)-2,4,6-trimethyl cyclohexanone molecule was obtained by computational analysis of organic molecule under investigation by employing theoretical DFT and HF using 6-311G and 6-311 ++ G base sets. According to the estimated HOMO and LUMO energies, it is confirmed that there is charge transfer in the selected molecule, and the energy gap characterizes the reactivity chemical and chemical hardness of the molecule. MEP and first order hyperpolarizability were reported and analyzed. From the calculated first order hyperpolarizability values and the related parameters it is observed that the title molecule has pronounced NLO property. [ABSTRACT FROM AUTHOR]