Abstract

Synthesis, X-ray structural, IR and NMR spectroscopic characterization of two new C(O)NHP(O)-based phosphoric triamides 2,3,6-F3C6H2C(O)NHP(O)[X]2 (X = NC4H8O and NHC(CH3)3) are presented. The NH…O(P/C) hydrogen bonds strengths and stretching frequencies shifts in hydrogen-bonded clusters forming graph-sets R22(8), R22(12)/R22(8) and R22(10)/R216 in the two new structures and the previously reported structure of 2-FC6H4C(O)NHP(O)[NHCH(CH3)2]2 are computationally evaluated using the Density Functional Theory (DFT) and the Atoms In Molecules (AIM) theory. It is in particular shown how the strengths of the different NH…O(P/C) HBs affect the frequencies shifts in hydrogen-bonded clusters. The study is completed by a statistical analysis using data from the Cambridge Structural Database (CSD) and the references that confirm the detailed experimental and theoretical investigations on the two new phosphoric triamides and the analogous compounds.

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