Synthesis, crystal structure and spectroscopic properties of a novel carbacylamidophosphate: N-(3-nitrobenzoyl)-N',N''-bis(tert-butyl)phosphoric triamide

0336343 - FZÚ 2010 RIV DK eng J - Journal Article
Gholivand, K. - Mostaanzadeh, H. - Kovaľ, Tomáš - Dušek, Michal - Erben, M.F. - Della Védova, C.O.
Synthesis, crystal structure and spectroscopic properties of a novel carbacylamidophosphate: N-(3-nitrobenzoyl)-N',N''-bis(tert-butyl)phosphoric triamide.
[Syntéza, krystalová struktúra a spektroskopické vlastnisti nového carbacylamidofosfátu: N-(3-nitrobenzoyl)-N',N''-bis(tert-butyl)phosphoric triamide.]
Acta Crystallographica Section B-Structural Science. Roč. 65, Part 4 (2009), 502-508. ISSN 0108-7681
R&D Projects: GA ČR GA202/06/0757
Institutional research plan: CEZ:AV0Z10100521
Keywords : phosphoric triamide * hydrogen bonding * disorder
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.801, year: 2009

The new compound N-(3-nitrobenzoyl)-N',N''-bis(tert-butyl)phosphoric triamide was synthesized by reacting 3-nitrobenzoyl phosphoramidic dichloride and tert-butyl amine, and characterized by multinuclear (1H, 13C and 31P) NMR and FTIR spectroscopy techniques. Structural and conformational properties were analyzed using single-crystal X-ray diffraction, vibrational spectra and theoretical calculations. The crystal structure contains three symmetry-independent disordered molecules, connected via intermolecular N-HO=P and N-HO=C hydrogen bonds to form a centrosymmetric hexameric chain extended along the [2,1,] direction. The disorder is mainly caused by rotation of the tert-butyl groups around the C-N bonds.

Rentgenová difrakce, vibrační spektra a teoretické výpočty. Krystalová struktura obsahuje tři symetricky nezávislé molekuly s disordrom spojené mezimolekulárními N-HO=P a N-HO=C vodíkovými můstky. Tímto způsobem tvoří centrosymetrické hexamerální prodloužení řetězce ve směru [2,1,]. Disorder je způsobený hlavně rotací skupin terciálních butylů okolo C-N vazby.
Permanent Link: http://hdl.handle.net/11104/0180598