Surface Hirshfeld

Figure 3.13. Surface pressure isotherm for cholesterol. (pH = 5.5, temperature 23.5°C) with proposed orientation at the interface. (Redrawn after C.L. Hirshfeld, M. Seul, J. Phys. (Paris) 51 (1990) 1537.)...

Figure 26.6 Weak intermolecular interactions among two cholamide host and one aromatic guest molecules, (a) Four kinds of the interactions around the guest molecule, (b) Hirshfeld surface of the guest molecule, which shows four spots corresponding to the interactions shown in (a).

The substructures presented by the guest molecules in the inorganic waad solvates have been analyzed by estimating the extension and shape of the crystal volume enclosed by the Hirshfeld surfaces (HS) of the guests [17]. The HS of a molecule in a crystal is defined such that for every point on the HS exactly half the electron density is due to the spherically averaged non-interacting atoms comprising the... 

Figure 4-8. Hirshfeld surfaces [29] of guest molecules showing the occupation of exo and endo sites in the Pd(LOH)2X2 -nG inorganic wood, (a) isolated pairs of exo sites in FIFHIM. (b) continuum of endo sites in JAWYIQ. (c) communication of exo and endo sites creating channels running across the layers JAWYUC. (d) edge-on view of the layers, showing the extension of the channels...

Moggach, S.A., Allan, D.R., Parsons, S., Sawyer, L. Effect of pressure on the crystal structure of a-glycilglycine to 4.7 GPa application of Hirshfeld surfaces to analyse contacts on increasing pressure, Acta Crystallogr. B62 (2006) 310-320. 

The first product formed from water dissociation at positive electrode potentials is surface-bonded hydroxyl OH. The dipole moment curve shown in Figure 22, the calculated Mulliken en Hirshfeld charges (-0.37 and -0.27, respectively, for OH on both a 13-atom Ag(lll) and a Pt(lll) cluster), and the field dependence of the various binding characteristics, all suggest that OH forms a polar bond with the metal surface, and hence should be viewed upon as a surface hydroxide This is due to the l r orbital which is occupied by... 

Figure 5.24 (a) Sulfonamide N-H - O dimer synthon in the crystal structure of bis(p-to y )ketone p-tosyihydrazone form 1 (C2/c). (b) The sulfonamide NH donor does not participate in conventional hydrogen bonding or in an N-H- n interaction in form 3 (P2j/c). The crystal structure of form 2 (C2/c) is similar to polymorph 3. The conformation about the sulfonamide moiety (r) is different in forms 1 and 3. Hirshfeld surface of polymorph 1 Is shown on the cover page... 

It is interesting to note that the substituent effects described above have been visualized by the molecular Hirshfeld surfaces (2007CGD(7)755, 2007CEC(9)728). The H -H interactions contribute the most to the total Hirshfeld surface followed by the 0H--0 and XH-"7T pC = F, Cl, Br) interactions (Figure 9). Moreover, it was found that the melting points of... 

Figure 10 Correlations between the melting points (°C) and percentage contributions of the H - H (a) and OH- -O (b) intermolecular interactions to the Hirshfeld surface for compounds 1—6. Reproduced from (2013CEC(15)7490) with permission from The Royal Society of Chemistry.

Figure 11.3 Hirshfeld surface and associated fingerprint plot of the anion for rC2mim1 TNMesJ.

Dean et al. report [203] an analysis of the crystal structures of a series of iV-alkyl-3-benzylimidazolium iodides, in which the alkyl group, R, is methyl, ethyl, propyl, butyl, 1-methylpropyl and pentyl. The methyl and 1-methylpropyl salts melt at 154 and 135°C, respectively, significandy higher than the others in the series 86 (R = Et), 71 (Pr), 61 (Bu) and 61°C (Pent). No classical hydrogen bonding is seen. Hirshfeld surface analysis is used to decompose the fraction of the surface associated with a particular type of interionic interaction in the four non-disordered salts. The analysis shows the clear dominance of C—H... 

H interactions. The contribution of C—H... 1 contacts (relative to the total Hirshfeld surface... 

C—C and gauche (g ) at N—C—Cp —Cy —C for the butyl derivative and gg and tt in the two pentyl cations in [(bz)CiC5im]I. The cation-anion interactions have been discussed in terms of Hirshfeld surface analysis summarised in Section 11.2.6. 

Dean, P.M., Pringle, J.M., Forsyth, C.M., Scott, J.L. and MacFarlane, D.R., Interactions in bisamide ionic liquids-insights from a Hirshfeld surface analysis of their crystalline states. New J. Chem. 32 (12), 2121-2126 (2008). 

McKinnon, J.J., Fabbiani, F.P.A. and Spackman, M.A., Conparison of polymorphic molecular crystal structures through Hirshfeld surface analysis, Cryst. Growth Des. 7 (4), 755-769 (2007). 

Martin Pendas A, Luana V, Pueyo L, Erancisco E, Mori-Sanchez P (2002) Hirshfeld surfaces as approximations to interatomic surfaces. J Chem Phys 117 1017-1023... 

Fig 3 Th Hirshfeld surfaces and VDW representations of three iodonium and three bromonium... 

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