Solid-State H-bonding Strength

In general, both supermolecular and descriptor-based approaches, discussed earlier, could be applied to the study of H-bonding strength in a crystalline solid state. An advantage of the latter approaches is that they typically do not require actual crystal structure information to rank propensities of the H-bonding interactions in the solid state. This consideration makes descriptor-based approaches the most appropriate for 

In order to validate the apphcabihty of the COSMO-RS approach to H-bond strength ranking in molecular crystals, Abramov calculated charges for 86 organic molecules 

FIGURE 3.2 Scatter plot of the DFT/COSMO H-bonding energy versus the predicted HB energy based on a product of donor and acceptor polarization charge densities. Source Adapted from Klamt et al. [55], Reproduced with permission of Royal Society of Chemistry. (see insert for color representation of the figure.) 

Here is a dissociation energy of the H-bonded complex, defined as the enthalpy difference between the monomers and the complex. 

Mata et al. [49] have recently proposed a relationship between H-bonding energy and electronic kinetic energy density at the BCP based on gas phase studies of of FH... FR (R = H, Li, A1,C1, CCH) complexes (in a.u.)  

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