For each point on the Hirshfeld surface we determine both de and di. Each point on the 2D fingerprint plot corresponds to a unique (de, di) pair, and the colour of each point corresponds to the relative area of the surface with that (de, di) pair. Points on the plot with no contribution on the surface are left uncoloured, and points with a contribution to the surface are coloured blue for a small contribution through green to red for points with the greatest contribution. All fingerprint plots are coloured on the same relative scale, so some fingerprint plots (including naphthalene, right) do not have any red points.
Because Hirshfeld surfaces nearly fill the available space, so void spaces are small, these 2D fingerprint plots are pseudo-mirrored along the de = di diagonal. Features along the diagonal occur due to like···like contacts (H···H contacts in naphthalene), while the 'wings' on the naphthalene plot are due to the C-H···π interaction.
- Fingerprint plots:
- M.A. Spackman, J.J. McKinnon, CrystEngComm, 2002, 4 ,378-392:
Fingerprinting Intermolecular Interactions in Molecular Crystals
- de, di, shape index and curvedness:
- J.J. McKinnon, M.A. Spackman, A.S. Mitchell, Acta Cryst. B, 2004, 60 ,627-668:
Novel tools for visualizing and exploring intermolecular interactions in molecular crystals
- dnorm and fingerprint filtering:
- J.J. McKinnon, D. Jayatilaka, M.A. Spackman, Chem Commun., 2007 ,3814 - 3816:
Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces