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Are cumulenones kinked? A systematic high-level ab initio study of H2CCCO, H2CCCCO and H2CCCCCO

Scott, Anthony; Radom, Leo

Description

The cumulenones, propadienone (H2C=C=C=O), butatrienone (H2C=C=C=C=O) and pentatetraenone (H2C=C=C=C=C=O) have been systematically investigated with high-quality ab initio methods. At our highest levels of theory, the equilibrium structures of all three cumulenones show significant bending in the heavy-atom chain. Although the barrier to linearity of the carbon chain is significant for propadienone (approximately 5 kJ mol-1), the calculated barriers for butatrienone and pentatetraenone are very...[Show more]

CollectionsANU Research Publications
Date published: 2000
Type: Journal article
URI: http://hdl.handle.net/1885/89820
Source: Journal of Molecular Structure
DOI: 10.1016/S0022-2860(00)00640-2

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