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Organic NLO Material with H-Bonded 1D Helical Self-Assembly: Synthesis, X-Ray Crystal Structure, DFT Calculations, SHG Measurements and Thermal Studies of (5Z,6E)-1,10-Phenanthroline-5,6-dione Dioxime

Abstract

(5Z,6E)-1,10-Phenanthroline-5,6-dione dioxime (2a), an organic nonlinear optical (ONLO) material, is synthesized and characterized by X-ray diffraction: a = 4.8736(5) Å, b = 8.5549(10) Å, c = 12.5992(16) Å, α = 90°, β = 91.428(4)°, γ = 90°, V = 525.14(11) Å3, z = 2, monoclinic, Pc. The crystal structure of 2a reveals an infinite 1D helical assembly formed by intra- and intermolecular hydrogen bonding retaining the microscopic asymmetry of the molecule leading to its enhanced NLO behaviour. The second harmonic generation (SHG) efficiency of 2a is 0.83 times as great as that of urea, measured by Kurtz and Perry powder method. The crystal structure, UV-Vis-NIR spectrum, TD-DFT calculations, SHG measurements and thermal studies indicate that the structural, electronic, optical, and thermal properties render this molecule second order NLO characteristics for optical applications. The synthesis, characterization and SHG activity of 1 and 3 are also reported.

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Publication details

The article was received on 19 Apr 2017, accepted on 26 Jul 2017 and first published on 26 Jul 2017


Article type: Paper
DOI: 10.1039/C7CE00743D
Citation: CrystEngComm, 2017, Accepted Manuscript
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    Organic NLO Material with H-Bonded 1D Helical Self-Assembly: Synthesis, X-Ray Crystal Structure, DFT Calculations, SHG Measurements and Thermal Studies of (5Z,6E)-1,10-Phenanthroline-5,6-dione Dioxime

    I. J. A and V. Alexander, CrystEngComm, 2017, Accepted Manuscript , DOI: 10.1039/C7CE00743D

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