Three equilibrium conformers are identified for the C2H2CO complex. Coupled-cluster calculations with the first-order correlation orbitals indicate that the two linear structures, i.e. carbon- and oxygen-bonded, are isoenergetic and should coexist in the gas phase. However, due to smaller internal flexibility, the carbon-bonded complex should have a more definite structure.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry