Visualising intermolecular interactions in crystals: naphthalene vs. terephthalic acid

(Note: The full text of this document is currently only available in the PDF Version )

Joshua J. McKinnon, Anthony S. Mitchell and Mark A. Spackman


Abstract

A recently-devised scheme for partitioning crystal space into smooth molecular volumes is used to visualise intermolecular interactions in the crystal structures of naphthalene and terephthalic acid.


References

  1. (a) G. R. Desiraju, Angew. Chem., Int. Ed. Engl., 1995, 34, 2311 CrossRef CAS; (b) J. D. Dunitz, in The crystal as a supramolecular entity, ed. G. R. Desiraju, Wiley, Chichester, 1996, p. 1 Search PubMed; (c) C. B. Aakeröy, Acta Crystallogr., Sect. B, 1997, 53, 569 CrossRef; (d) G. R. Desiraju, Chem. Commun., 1997, 1475 RSC.
  2. (a) S. L. Price, J. Chem. Soc., Faraday Trans., 1996, 92, 2997 RSC; (b) S. L. Price, in Molecular interactions. From van der Waals to strongly bound complexes, ed. S. Scheiner, Wiley, Chichester, 1996, p. 297 Search PubMed; (c) S. L. Price and K. S. Wibley, J. Phys. Chem. A, 1997, 101, 2198 CrossRef CAS; (d) A. Gavezzotti, Acc. Chem. Res., 1994, 27, 309 CrossRef CAS; (e) H. R. Karfunkel and R. J. Gdanitz, J. Comput. Chem., 1992, 13, 1171 CrossRef CAS; (f) See articles in Theoretical aspects and computer modeling of the molecular solid state, ed. A. Gavezzotti, Wiley, Chichester, 1997 Search PubMed.
  3. J. Bernstein, J. Phys. D: Appl. Phys., 1993, 26, B66 CrossRef CAS; J. D. Dunitz and J. Bernstein, Acc. Chem. Res., 1995, 28, 193 CrossRef CAS; A. Gavezzotti, J. Am. Chem. Soc., 1995, 117, 12299 CrossRef CAS; G. R. Desiraju, Science, 1997, 278, 404 CrossRef CAS.
  4. M. A. Spackman and P. G. Byrom, Chem. Phys. Lett., 1997, 267, 215 CrossRef CAS.
  5. F. L. Hirshfeld, Theor. Chim. Acta, 1977, 44, 129 CrossRef CAS.
  6. J. J. McKinnon, A. S. Mitchell and M. A. Spackman, Chem. Eur. J., 1998, 4 CrossRef CAS in the press.
  7. See, for example: F. H. Allen, V. J. Hoy, J. A. K. Howard, V. R. Thalladi, G. R. Desiraju, C. C. Wilson and G. J. McIntyrc, J. Am. Chem. Soc., 1997, 119, 3477 Search PubMed; J. A. Swift, R. Pal and J. M. McBride, J. Am. Chem. Soc., 1998, 120, 96 CrossRef CAS In the latter work the authors remark that ‘This work demonstrates again the current superiority of molecules over chemists in discovering stable crystal packing patterns’.
  8. R. S. Rowland, Am. Crystallgr. Assoc. Abstr., 1995, 23, 63 Search PubMed See also the description and use of NIPMAT in ref. 2 (c).
  9. SPARTAN version 4.0, Wavefunction Inc., 18401 Von Karman Ave., #370, Irvine, CA 92715, USA.
Click here to see how this site uses Cookies. View our privacy policy here.