Issue 9, 2021

Synthesis and characterization of phosphorous(iii) diisocyanate and triisocyanate

Abstract

Two phosphorous(III) isocyanates, ClP(NCO)2 and P(NCO)3 were isolated as neat substances and characterized with IR (gas-phase and Ne-matrix), Raman (solid), and 31P NMR spectroscopy. Their vibrational spectra were analyzed in terms of a single conformer with the aid of quantum chemical computations at the B3LYP/6-311+G(3df) level of theory. In line with the theoretically computed favorable syn-configuration of the NCO ligands with the sterically active lone-pair electrons on the central phosphorous atom (nP), low-temperature single-crystal X-ray diffraction (XRD) of solid ClP(NCO)2 reveals a Cs symmetric syn-configuration for both NCO ligands with weak C⋯O (r = 2.9692(4) Å) van der Waals (vdW) interactions. In the binary isocyante P(NCO)3, all the three NCO ligands adopt similar syn-configuration with nP, leading to a propeller-shaped structure with slightly distorted C3v symmetry due to steric repulsion of the NCO ligands and the P⋯O vdW interactions (r = 3.1901(1) Å) in the solid state.

Graphical abstract: Synthesis and characterization of phosphorous(iii) diisocyanate and triisocyanate

Supplementary files

Article information

Article type
Paper
Submitted
26 Jan 2021
Accepted
08 Feb 2021
First published
09 Feb 2021

Dalton Trans., 2021,50, 3299-3307

Synthesis and characterization of phosphorous(III) diisocyanate and triisocyanate

D. Hu, B. Lu, C. Song, B. Zhu, L. Wang, E. Bernhardt and X. Zeng, Dalton Trans., 2021, 50, 3299 DOI: 10.1039/D1DT00261A

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