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Synthesis, X-ray Diffraction Studies, and Hydrogen Bonding Analysis of a New Phosphoramide Counterion in Solid State

  • Synthesis and Properties of Inorganic Compounds
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Abstract

In the present study, we report the structure of one new phosphoramidate counter ion. The single crystal X-ray diffraction analysis revealed that C18H18N3O4P1, consists of a discrete [C18H18N2OP]+ cation and NO −3 anion. The compound crystallizes in triclinic system, space group P-1, unit cell a = 9.4935 Å, b = 10.4556(4) Å, c = 11.1560(3) Å, α = 63.951(3)°, β = 67.039(3)°, γ = 66.017(3)°. The interaction between cation and anion has occurred through hydrogen bonding. The strength of different hydrogen bonds between two counter ions was studied by DFT calculations in the gas phase. We optimized the hydrogen atoms and kept all other atoms invariant in the optimization process. The H-optimized systems included one nitrate anion and one phosphoramide cation which were connected by special intermolecular interactions. The binding energies of these interactions were calculated (M062X/6-311G*) and corrected for the basis set superposition error (BSSE) using by counterpoise (CP) procedure. Moreover, the main noncovalent inter-molecular interactions were studied by Hirshfeld surface analysis and finger print plots.

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Acknowledgments

The financial supports of this work were provided by Tarbiat Modares University, Tehran, Iran and Science and Research Branch, Islamic Azad University, Tehran, Iran. The crystallographic part was supported by the project 18-10504S of the Czech Science Foundation using instruments of the ASTRA lab established within the Operation program Prague Competitiveness, project CZ.2.16/3.1.00/24510.

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Authors and Affiliations

  1. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

    N. Fallah, M. Yousefi & P. Aberoomand azar

  2. Department of Chemistry, Faculty of Basic Sciences, Tarbiat Modares University, Tehran, Iran

    Kh. Gholivand

  3. Institute of Physics ASCR, Na Slovance 2, 182 21, Prague 8, Czech Republic

    M. Dusek & V. Eigner

Authors
  1. N. Fallah
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  2. Kh. Gholivand
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  3. M. Yousefi
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  4. P. Aberoomand azar
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  5. M. Dusek
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  6. V. Eigner
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Correspondence to Kh. Gholivand.

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Fallah, N., Gholivand, K., Yousefi, M. et al. Synthesis, X-ray Diffraction Studies, and Hydrogen Bonding Analysis of a New Phosphoramide Counterion in Solid State. Russ. J. Inorg. Chem. 64, 557–564 (2019). https://doi.org/10.1134/S0036023619050061

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  • DOI: https://doi.org/10.1134/S0036023619050061

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