Polyynes vs. Cumulenes: Their Possible Use as Molecular Wires

Authors: Alkorta Ibon¹; Elguero José²

Source: Structural Chemistry, Volume 16, Number 1, February 2005 , pp. 77-79(3)

Publisher: Springer

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Abstract:

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.

Keywords: Acetylene; cumulene; polyynes; carbon; allotrope

Document Type: Research article

DOI: http://dx.doi.org/10.1007/s11224-005-1089-9

Affiliations: 1: Institute de Química Médica, CSIC, Juan de la Cierva, 3, E-28006, Madrid, Spain, 2: Institute de Química Médica, CSIC, Juan de la Cierva, 3, E-28006, Madrid, Spain, Email: iqmbel7@iqm.csic.es

Publication date: 2005-02-01