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

0519608 - FZÚ 2020 RIV RU eng J - Článek v odborném periodiku
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
Grant CEP: GA MŠMT(CZ) LO1603; GA ČR(CZ) GA18-10504S
GRANT EU: European Commission(CZ) CZ.2.16/3.1.00/24510
Institucionální podpora: RVO:68378271
Klíčová slova: phosphoramidate * hydrogen bond * crystal structure * DFT calculation * Hirshfeld surface analysis
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 0.940, rok: 2019
Způsob publikování: Omezený přístup
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.

Trvalý link: http://hdl.handle.net/11104/0304595