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Updated: Nov 17, 2025

Preparation and Reactivity of a Triphosphenium Bromide Salt: A Convenient and Stable Source of PhosphorusI
Published on: November 22, 2016
Synthesis and characterization of phosphorous(III) diisocyanate and triisocyanate
Dandan Hu1, Bo Lu1, Chao Song1
1College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou, 215123, China.
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 CO (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 PO vdW interactions (r = 3.1901(1) Å) in the solid state.
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