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Synthesis and characterization of phosphorous(III) diisocyanate and triisocyanate.
- Source :
-
Dalton Transactions: An International Journal of Inorganic Chemistry . 3/7/2021, Vol. 50 Issue 9, p3299-3307. 9p. - Publication Year :
- 2021
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14779226
- Volume :
- 50
- Issue :
- 9
- Database :
- Academic Search Index
- Journal :
- Dalton Transactions: An International Journal of Inorganic Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 149147185
- Full Text :
- https://doi.org/10.1039/d1dt00261a