Download PDF by G. Corongiu, E. Clementi (auth.), Georges Wipff (eds.): Computational Approaches in Supramolecular Chemistry

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

ISBN-10: 9401044600

ISBN-13: 9789401044608

ISBN-10: 9401110581

ISBN-13: 9789401110587

Supramolecular chemistry has been outlined via J.-M. Lehn as "a hugely interdisciplinary box of technological know-how protecting the chemical, actual, and organic good points of chemical species of upper complexity, which are held jointly and arranged via intermolecular (noncovalent) binding interactions" (Science, 1993). reputation, reactivity, and delivery characterize 3 uncomplicated practical positive factors, in essence dynami~s, that may be translated into structural beneficial properties. the aim of the NATO workshop which came about september 1-5, 1993 on the Bischenberg (near Strasbourg) used to be to provide computations which can give a contribution to the atomic point realizing of the structural and thermodynamical positive factors occupied with the methods of molecular attractiveness and supramolecular association. of "supra-molecular modeling". different the main target used to be accordingly, at the many elements functions of pcs in chemistry, corresponding to automation, simulation of techniques, approaches for becoming kinetic or thermodynamic information, laptop assisted man made options, use of knowledge bases for constitution elucidation or for bibliographic searches, have an noticeable effect in supramolecular chemistry besides, yet weren't provided on the workshop.

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Typically, the B-H+ bond becomes longer when a dimer BH+ A is formed, and partial charge transfer occurs between the components, as shown by ab initio calculations on many systems, for example, on the ammonia-water model system. 6 I t is expected that the more similar are the proton affinities (PAs, where PA = -~Hoprotonation) of the components, the more efficient will be the sharing of the proton, and the bond itself. An inverse correlation between the ~PAs of the components and the bond dissociation energy ~HoD of the dimer was first noted by Kebarle.

24, 1139 (1956). 11. (a) A H. Narten and H. A Levy, 1. Chern. , 55, 2263 (1971). (b) L. Bosio, S. H. Chen and J. Teixeira, Phys. Rev. , 27, 1468 (1983). 12. W. E. Thiessen and A. H. Narten, 1. Chern. , 77, 2656 (1982). 13. A K. Soper and M. G. Phillips, Chern. , 107,47 (1986). A. K. Soper and R. N. Silver, Phys. Rev. Lett. 49,471 (1982). 14. A H. Narten, J. Chern. , 56,5681 (1972). 15. F. Sciortino, A. Geiger and H. E. Stanley, Phys. Rev. 16. G. Herzberg, Molecular Spectra and Molecular Structure II.

7) a. 4Ho in kJ/mol (kcal/mol). Results from reference 18. b. 48 z0 cluster, for transfer from the gas phase into bulk sblution. 36 The hydrophobic contribution can be related to the number of alkyl hydrogens nCH by the following simple relations (in kJ/mol) . 4 (5) (n ea ) ] The same type of analysis also shows that aryl groups are solvated less effectively than alkyl groups, due to the smaller number of hydrogens, which is also reasonable. Finally, the ionic hydrogen bonding factor l1HoI~' is the residual term after adding the various other terms.

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Computational Approaches in Supramolecular Chemistry by G. Corongiu, E. Clementi (auth.), Georges Wipff (eds.)

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