Struct. Chem. 16, 77-79 (2005)

Doi: 10.1007/s11224-005-1089-9

Polyynes vs. Cumulenes: Their Possible Use as Molecular Wires

Polyynes and cumulenes from 2–12 atoms have been calculated at the B3LYP/6-311++G** level and their energies compared using an isodesmic reaction. The chain length has been modeled empirically affording an equation that predicts substantial variation for long chains.