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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]

Slow evaporation solution growth method is adopted to grow N-Methylglycine single crystal, which belongs to orthorhombic system with its acentric space group (P212121). In this present work Quantum chemical calculations such as molecular structure optimization, Mulliken atomic charge distribution, frontier molecular orbitals, Molecular electrostatic potential map and first hyperpolarizability calculations were performed using density functional theory to probe its relationship between the structure and property which shows the potential candidature towards NLO applications. [ABSTRACT FROM AUTHOR]