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Novel Salts of 2,4-Diaminoquinazoline: Searching for Materials for Second Harmonic Generation Based on a Promising Polarizable Cation

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Abstract

The chloride and l-tartrate salts of the 2,4-diaminoquinazolinium(1+) were prepared and characterized by both X-ray diffraction and infrared spectroscopy. The potential of the 2,4-diaminoquinazolinium(1+) cation as a building block for materials for nonlinear optics was assessed using quantum mechanical computations. Both 2,4-diaminoquinazolinium(1+) chloride dihydrate (a = 7.2121(1) Å, b = 8.0105(2) Å, c = 18.6157(5) Å, β = 92.493(1)°, V = 1074.46(4) Å3, Z = 4, R = 0.0305 for 4605 observed reflections) and 2,4-diaminoquinazolinium(1+) l-tartrate dihydrate (a = 7.2899(2) Å, b = 11.9508(2) Å, c = 13.4183(3) Å, β = 92.375(2)°, V = 1168.00(5) Å3, Z = 2, R = 0.0367 for 4761 observed reflections) belong to the monoclinic space group P21. They are stable, non-hygroscopic, colorless and exhibit non-zero SHG efficiency for powdered samples.

Graphical Abstract

Two novel non-centrosymmetric salts of 2,4-diaminoquinazolinium(1+) were prepared and thoroughly characterized during the search for materials for the second harmonic generation.

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Acknowledgments

This work was supported by the Grant Agency of Charles University in Prague (Grant No. 58608), Czech Science Foundation (Grant No. 203/09/0878), long term Research Plan of the Ministry of Education of the Czech Republic (MSM-0021620857) and by the grant of the Selçuk University (Grant No. 08601258).

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Authors and Affiliations

  1. Department of Inorganic Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, 128 40, Prague 2, Czech Republic

    Michaela Fridrichová, Ivan Němec & Ivana Císařová

  2. Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University in Prague, Ke Karlovu 3, 121 16, Prague 2, Czech Republic

    Nad’a Tesařová & Petr Němec

  3. Department of Physics, Faculty of Sciences, Selçuk University, TR-42049 Campus, Konya, Turkey

    Aslı Karakaş, Nihal Kahraman & Mehmet Taşer

Authors
  1. Michaela Fridrichová
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  2. Ivan Němec
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  3. Ivana Císařová
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  4. Nad’a Tesařová
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Correspondence to Michaela Fridrichová.

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Fridrichová, M., Němec, I., Císařová, I. et al. Novel Salts of 2,4-Diaminoquinazoline: Searching for Materials for Second Harmonic Generation Based on a Promising Polarizable Cation. J Chem Crystallogr 42, 809–815 (2012). https://doi.org/10.1007/s10870-012-0318-5

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