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Issue 11, 1985
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Force field calculations on molecular belts built from cyclohexa-1,4-diene rings

Abstract

Calculations using the MM2 program are reported on a series of hydrocarbons constructed by lateral fusion of n cyclohexa-1,4-diene rings, the [n]beltenes. Strain energy per macro-ring unit (–CH2[graphic omitted]CH2–) decreases monotonically from [3]beltene to [12]beltene. The beltenes have the shape of a semi-rigid molecular torus, the larger beltenes containing a substantial cavity. Encapsulation of acetylene becomes favourable with [8]beltene. The encapsulation of some other small molecules has been examined. The shape and strain energy of selected hydrogenated beltenes is discussed.

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Article type: Paper
DOI: 10.1039/P29850001849
J. Chem. Soc., Perkin Trans. 2, 1985, 1849-1854

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    Force field calculations on molecular belts built from cyclohexa-1,4-diene rings

    R. W. Alder and R. B. Sessions, J. Chem. Soc., Perkin Trans. 2, 1985, 1849
    DOI: 10.1039/P29850001849

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