Synthesis, X-ray Diffraction Studies, and Hydrogen Bonding Analysis of a New Phosphoramide Counterion in Solid State
- Authors: Fallah N.1, Gholivand K.2, Yousefi M.1, Aberoomand azar P.1, Dusek M.3, Eigner V.3
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Affiliations:
- Department of Chemistry, Science and Research Branch
- Department of Chemistry, Faculty of Basic Sciences
- Institute of Physics ASCR
- Issue: Vol 64, No 5 (2019)
- Pages: 557-564
- Section: Synthesis and Properties of Inorganic Compounds
- URL: https://journal-vniispk.ru/0036-0236/article/view/169334
- DOI: https://doi.org/10.1134/S0036023619050061
- ID: 169334
Cite item
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 NO3− 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.
About the authors
N. Fallah
Department of Chemistry, Science and Research Branch
Email: gholi_kh@modares.ac.ir
Iran, Islamic Republic of, Tehran
Kh. Gholivand
Department of Chemistry, Faculty of Basic Sciences
Author for correspondence.
Email: gholi_kh@modares.ac.ir
Iran, Islamic Republic of, Tehran
M. Yousefi
Department of Chemistry, Science and Research Branch
Email: gholi_kh@modares.ac.ir
Iran, Islamic Republic of, Tehran
P. Aberoomand azar
Department of Chemistry, Science and Research Branch
Email: gholi_kh@modares.ac.ir
Iran, Islamic Republic of, Tehran
M. Dusek
Institute of Physics ASCR
Email: gholi_kh@modares.ac.ir
Czech Republic, Na Slovance 2, Prague 8, 182 21
V. Eigner
Institute of Physics ASCR
Email: gholi_kh@modares.ac.ir
Czech Republic, Na Slovance 2, Prague 8, 182 21
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