title: Synthesis, structure, spectral, thermal and first-order molecular hyperpolarizability of 4-benzoylpyridine isonicotinyl hydrazone monohydrate single crystals.
abstract: Single crystals of 4-benzoylpyridine isonicotinyl hydrazone monohydrate were grown by slow evaporation solution growth technique from ethanol at room temperature. It belongs to triclinic system with space group P1¯ and the cell parameters are, a=8.9250(2) Å, b=9.1540(2) Å, c=10.87500(10) Å and V=797.88(3) Å(3). Powder XRD closely resembles with that of simulated pattern from single crystal XRD. The characteristic functional groups present in the molecule are confirmed by FT-IR and FT-Raman analyses. The crystal is transparent in the visible region having a lower optical cut-off at ∼420 nm and the band gap energies are estimated by the application of Kubelka-Munk algorithm. Thermal analysis by TG/DTA indicates the stability of the material. The scanning electron microscopy studies reveal the surface morphology of the as-grown crystal. Mass spectrometry provides information pertaining to the structure and molecular weight of the compound. Theoretical calculations were performed using Hartree-Fock method with 6-31G(d,p) as the basis set for to derive the optimized geometry, dipole moment and first-order molecular hyperpolarizality (β) values.
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India.
authors: V
authors: V
authors: Meenatchi
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India.
authors: K
authors: K
authors: Muthu
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India.
authors: M
authors: M
authors: Rajasekar
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India. Electronic address: aumats2009@gmail.com.
authors: S P
authors: SP
authors: Meenakshisundaram
mesh_terms: D003460:Crystallization; D004055:Differential Thermal Analysis; D006835:Hydrazones / Q000138:chemical synthesis* / Q000737:chemistry*; D007539:Isonicotinic Acids / Q000138:chemical synthesis* / Q000737:chemistry*; D013058:Mass Spectrometry; D008855:Microscopy, Electron, Scanning; D008968:Molecular Conformation; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013696:Temperature; D013818:Thermogravimetry; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: D006835:Hydrazones; D007539:Isonicotinic Acids
keywords: FT-IR and FT-Raman; Mass spectrometry; Optical properties; Organic compounds; Theoretical calculation