Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 20, Issue 36, Pages 11531-11539Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201403000
Keywords
carbon monoxide; high-pressure reactions; liquids; pair distribution functions; polymerization
Categories
Funding
- BMBF [05 K10RFA, 05 K13RF1]
- DFG [WI1232/25-1]
- US Army Research Office [W911NF-12-2-0063]
- International Centre of Diffraction Data
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The local atomic structures of liquid and polymerized CO and its decomposition products were analyzed at pressures up to 30 GPa in diamond anvil cells by X-ray diffraction, pair distribution function (PDF) analysis, single-crystal diffraction, and Raman spectroscopy. The structural models were obtained by density functional calculations. Analysis of the PDF of a liquid CO-rich phase revealed that the local structure has a pronounced short-range order. The PDFs of polymerized amorphous CO at several pressures revealed the compression of the molecular structure; covalent bond lengths did not change significantly with pressure. Experimental PDFs could be reproduced with simulations from DFT-optimized structural models. Likely structural features of polymerized CO are thus 4- to 6-membered rings (lactones, cyclic ethers, and rings decorated with carbonyl groups) and long bent chains with carbonyl groups and bridging atoms. Laser heating polymerized CO at pressures of 7 to 9 GPa and 20 GPa resulted in the formation of CO2.
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