Helical frontier orbitals of conjugated linear molecules


Hendon, C. H., Tiana, D., Murray, A. T., Carbery, D. R. and Walsh, A., 2013. Helical frontier orbitals of conjugated linear molecules. Chemical Science, 4 (11), pp. 4278-4284.

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    Compounds containing allenes, cumulenes and oligoynes (polyalkynes) have attracted attention for both their conformation and reactivity. Whilst the textbook molecular orbital description explains the general electronic and molecular structure of the cumulenes, there are anomalies in both the crystal structures and cycloaddition products involving oligoynes and allenes; the understanding of these molecules is incomplete. Through a computational study we elucidate that the frontier orbitals of the allene and oligoyne families are extended helices. These orbitals are the linear analogue to the Möbius aromatic systems, which also display non-linear π interactions. The axial chirality found in allenes and oligoynes is intimately related to the topology of the frontier orbitals, and has implications for predictions of cycloaddition pathways, structure stability and spectroscopy.


    Item Type Articles
    CreatorsHendon, C. H., Tiana, D., Murray, A. T., Carbery, D. R. and Walsh, A.
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    DepartmentsFaculty of Science > Chemistry
    Research CentresCentre for Sustainable Chemical Technologies
    Publisher StatementWalsh_2013_Chem_Sci_4_4278.pdf: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
    ID Code37524


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