Conformation of N, N'-bis (2,6-Dimetylmorpholino), N'-Dichloroacetyl Phosphoric Triamide: CHCl2C(O)NHP(O)[2,6(CH3)2(NC4H6O)]2. NMR and Ab initio Studies

GHOLIVAND, KHODAYAR; DELLA VÉDOVA, CARLOS OMAR; ERBEN, MAURICIO FEDERICO; MOJAHED, FRESIA; M. ALIZADEHGAN, A.

JOURNAL OF MOLECULAR STRUCTURE

Elsevier

Lugar: Amsterdam; Año: 2007 vol. 840 p. 66 - 70

0022-2860

Using phosphorus pentachloride as a substrate, a new carbacyclamidophosphate, N,N´´-bis (2,6-dimethylmorpholino), N´´-dichloroacetyl phosphoric triamide (1) has been synthesized and characterized by 1H, 31P and 13C NMR, IR spectroscopy and elemental analysis. Due to the presence of methyl disubstituted morpholine rings and the dichloroacetamide group, several conformers can be considered for this molecule. The 31P{1H} NMR spectra for the isomeric mixture of synthesized compound showed four signals with the ratio 67.1; 19.0; 12.2; 1.7, which indicates four independent conformers. The 1H NMR spectra confirmed these results. The conformational space and the molecular geometry of the molecule in the gaseous phase have been studied using the B3LYP method of approximation, with 6-31G and 6-311++G** basis sets.