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.