A comparative conformational study of (C.sub.6./sub.H.sub.5./sub.O).sub.2./sub.P(O)(NHC(S)NHCH.sub.2./sub.C.sub.6./sub.H.sub.5./sub.) and analogous X-ray structures: energy calculations (solid-state/gas phase)

0561354 - FZÚ 2023 RIV US eng J - Journal Article
Hosseinpoor, S. - Pourayoubi, M. - Dušek, Michal - Skořepová, Eliška
A comparative conformational study of (C₆H₅O)₂P(O)(NHC(S)NHCH₂C₆H₅) and analogous X-ray structures: energy calculations (solid-state/gas phase).
Phosphorus, Sulfur and Silicon and the Related Elements. Roč. 197, č. 7 (2022), s. 747-757. ISSN 1042-6507. E-ISSN 1563-5325
R&D Projects: GA MŠMT(CZ) EF16_019/0000760
Grant - others:OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
Keywords : N-phosphorylated thiourea * conformation * crystal structure * energy calculation * energy framework * hydrogen bond pattern
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 1.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1080/10426507.2021.2021523

The crystal structure of diphenyl (benzylcarbamothioyl)phosphoramide is reported. In the P(O)NHC(S)NH moiety the conformations are different from the conformations of similar moiety in analogous structures retrieved from the Cambridge Structural Database. The calculated energies of the most stable seven conformers of the title compound (gas phase) are compared with the conformer found in the crystal structure, and the latter shows a relatively high energy value. Energy framework calculations show the significant role of N-H...O hydrogen bonds in the c direction and the weak interactions with main ly dispersion component in the other two directions. The hydrogen bonds and weak interactions were confirmed by the quantum theory of atoms in molecules.

Permanent Link: https://hdl.handle.net/11104/0334022