Structure of Coronene

Abstract

IN a recent communication1, Robertson and White have reported provisional crystal structure determinations for coronene, C24H12. The molecule has great symmetry, as is shown by the figure. In view of the importance of this molecule in coal formation, some purely theoretical calculations I have made may be worth mentioning. Using the methods developed in an earlier paper2, the energies of the mobile electrons have been computed in terms of the fundamental resonance integral β. From this it is easy to calculate the bond-orders and -lengths. The table below shows (i) the mean energy of the mobile electrons; (ii) the mean order of the C–C bonds; (iii) the order of the six central C–C bonds; (iv) the mean length of the C–C bonds; and (v) the length of the central bonds. Similar values are given for benzene and graphite. The last decimal place in the lengths is valid on a relative scale, but not on an absolute one. It may be added that the only experimental data used in this table are the lengths of the C–C, C=C and C≡C bonds in ethane, ethylene and acetylene.

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References

  1. 1

    Nature, 154, 605 (1944).

  2. 2

    Coulson, C. A., Proc. Roy. Soc., A, 169, 413 (1939).

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