Scott, Anthony; Radom, Leo
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]
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.