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


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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 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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