Synthesis, X-ray Diffraction Studies, and Hydrogen Bonding Analysis of a New Phosphoramide Counterion in Solid State
| Autor: | Kh. Gholivand, P. Aberoomand Azar, Nasrin Fallah, Václav Eigner, Mohammad Yousefi, Michal Dušek |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
chemistry.chemical_classification
Materials science Hydrogen Hydrogen bond Materials Science (miscellaneous) Intermolecular force chemistry.chemical_element Triclinic crystal system 010402 general chemistry 010403 inorganic & nuclear chemistry 01 natural sciences 0104 chemical sciences Ion Inorganic Chemistry Crystallography chemistry X-ray crystallography Physical and Theoretical Chemistry Counterion Single crystal |
| Zdroj: | Russian Journal of Inorganic Chemistry. 64:557-564 |
| ISSN: | 1531-8613 0036-0236 |
| DOI: | 10.1134/s0036023619050061 |
| Popis: | 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 A, b = 10.4556(4) A, c = 11.1560(3) A, 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. |
| Databáze: | OpenAIRE |
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