By G. Corongiu, E. Clementi (auth.), Georges Wipff (eds.)

Supramolecular chemistry has been outlined through J.-M. Lehn as "a hugely interdisciplinary box of technology overlaying the chemical, actual, and organic positive factors of chemical species of upper complexity, which are held jointly and arranged by way of intermolecular (noncovalent) binding interactions" (Science, 1993). popularity, reactivity, and shipping signify 3 easy useful beneficial properties, in essence dynami~s, that could be translated into structural beneficial properties. the aim of the NATO workshop which happened september 1-5, 1993 on the Bischenberg (near Strasbourg) was once to offer computations that could give a contribution to the atomic point figuring out of the structural and thermodynamical positive factors curious about the approaches of molecular acceptance and supramolecular association. of "supra-molecular modeling". different the main target used to be consequently, at the many points purposes of pcs in chemistry, akin to automation, simulation of techniques, approaches for becoming kinetic or thermodynamic facts, laptop assisted artificial options, use of knowledge bases for constitution elucidation or for bibliographic searches, have an visible impression in supramolecular chemistry to boot, yet weren't awarded on the workshop.

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And V3 occur at - 1756, - 3626, - 3694 cm- I , respectively. The spectra labelled as "2", "3", etc. refer to water molecules with n=2, n=3, etc. In general, by comparing this set of data, notable differentiating features can be noted at all frequencies. In particular, in the librational region, the water molecules bi-coordinated show a maximum at -380 cm- I , which blue shifts at -450 cm- I for the three-coordinated and to -5\0 cm- I for the tetra-coordinated. 25 Following this first maximum a shoulder starts to appear at high frequencies for the threecoordinated water molecules, and it becomes more evident for the tetra-coordination (in this region a gaussian would have a maximum at -730 cm- I ).

12 Relationships for sulfur functional groups, such as 08',' 8, 88" 0, and 8- -HO type bonds were also given. 13 Correlations involving all the main types of functional groups in biomolecules are therefore available. The ~SOD vs. ~PA or ~~Hoacid correlations may be useful for estimating IHB interactions that involve functional groups whose gas-phase acidities or basicities are known from model compounds. 8uch interactions may involve the hydrogen bonding of protonated amine functions, or anionic carboxylate residues, to neighboring solvent molecules or functional groups.

HOs(BH'·4H 20) from eq. (3), the dielectric and cavity forming energies for solvating the cluster are calculated from macroscopic models, and the hydrogen bonds of the inner four H20 molecules to the rest of the solvent are assigned 21 kJ/mol (5 kcal/mol) each. HOhydrophobic as obtained from the cluster. Ho IHB • (Note that this is not equal to the clustering energy, which also includes neutral hydrogen bonding contributions, that would be present in the unprotonated system as well) . Although this analysis includes terms calculated from various macroscopic models, it leads to reasonable solvation factors.

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