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Journal of Cluster Science

, Volume 29, Issue 6, pp 1051–1060 | Cite as

Synthesis, Characterization, DFT Calculations and Non-linear Optical Properties of a New Organic–Inorganic Arsenate

  • Sami Soukrata
  • Thameur Dammak
  • Tahar Mhiri
  • Mohamed Belhouchet
Original Paper
  • 32 Downloads

Abstract

This paper undertakes the synthesis by slow evaporation method at room temperature of a new organic–inorganic hybrid material with the general formula [C12H13N2O]H2AsO4. The newly developed hybrid is characterized by X-ray single crystal diffraction, Infrared, Raman spectroscopy and density functional theory (DFT) calculations. At ambient temperature, this compound crystallizes in the non-centrosymmetric space group P212121 of the orthorhombic system. The structural arrangement is formed by infinite anionic chains extending parallel to the direction [100]. The organic entities are linked to these chains by N–H···O type hydrogen bonds which play an important role in the cohesion of the one-dimensional network. The optimized molecular structure, vibrational spectra and the optical properties were calculated by the DFT method using the B3LYP function with the LanL2DZ basis set. The vibrational wavenumbers were evaluated for this compound by using transferable scale factor. The first hyperpolarizability value βtot of the title compound is equal to 15.94 × 10−31 esu. Hence, the large β value calculated by the B3LYP method shows that the studied compound is a good NLO material and is suitable for future non-linear optical studies. The HOMO–LUMO energy gap and other related molecular properties are going to be discussed and reported later.

Keywords

Organic–inorganic hybrid X-ray diffraction Infrared and Raman spectroscopy DFT calculations Non-linear optical properties 

Notes

Compliance with Ethical Standards

Conflict of interest

The authors declare that they have no conflict of interest.

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • Sami Soukrata
    • 1
  • Thameur Dammak
    • 2
  • Tahar Mhiri
    • 1
  • Mohamed Belhouchet
    • 1
  1. 1.Laboratory of Solid State, Faculty of SciencesUniversity of SfaxSfaxTunisia
  2. 2.Laboratory of Applied Physics, Faculty of SciencesUniversity of SfaxSfaxTunisia

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