Synthesis, X-ray diffraction studies, and hydrogen bonding analysis of a new phosphoramide counterion in solid state

0519608 - FZÚ 2020 RIV RU eng J - Journal Article
Fallah, N. - Gholivand, K. - Yousefi, M. - Azar, P. A. - Dušek, Michal - Eigner, Václav
Synthesis, X-ray diffraction studies, and hydrogen bonding analysis of a new phosphoramide counterion in solid state.
Russian Journal of Inorganic Chemistry. Roč. 64, č. 5 (2019), s. 557-564. ISSN 0036-0236. E-ISSN 1531-8613
R&D Projects: GA MŠMT(CZ) LO1603; GA ČR(CZ) GA18-10504S
EU Projects: European Commission(CZ) CZ.2.16/3.1.00/24510
Institutional support: RVO:68378271
Keywords : phosphoramidate * hydrogen bond * crystal structure * DFT calculation * Hirshfeld surface analysis
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 0.940, year: 2019
Method of publishing: Limited access
https://doi.org/10.1134/s0036023619050061

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 anion. The compound crystallizes in triclinic system, space group P-1. 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.

Permanent Link: http://hdl.handle.net/11104/0304595