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

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

Supramolecular chemistry has been outlined by way of J.-M. Lehn as "a hugely interdisciplinary box of technology protecting the chemical, actual, and organic good points of chemical species of upper complexity, which are held jointly and arranged by way of intermolecular (noncovalent) binding interactions" (Science, 1993). attractiveness, reactivity, and delivery characterize 3 easy sensible beneficial properties, in essence dynami~s, that could be translated into structural positive factors. the aim of the NATO workshop which happened september 1-5, 1993 on the Bischenberg (near Strasbourg) was once to give computations that may give a contribution to the atomic point knowing of the structural and thermodynamical good points desirous about the strategies of molecular acceptance and supramolecular association. of "supra-molecular modeling". different the focus used to be as a result, at the many aspects functions of pcs in chemistry, resembling automation, simulation of approaches, techniques for becoming kinetic or thermodynamic info, machine assisted artificial ideas, use of information bases for constitution elucidation or for bibliographic searches, have an seen effect in supramolecular chemistry in addition, yet weren't awarded on the workshop.

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The "solvated water molecule". The solvated molecules A and B are examples of tetra-coordination. C and D of three-coordination. Notice that A is coordinated to four water molecules via four hydrogen bridges (two between the lone pair electrons of A and hydrogen atoms of two solvating water molecules and two between the hydrogen atoms of A and the oxygen atoms of two additional solvating water molecules). In B the situation is different. since we have one hydrogen atom of the solvated molecule B bridging two oxygen atoms of two solvated water molecules; two additional water molecules 23 are bridging the lone pairs of B, as for A.

A model would be the partial solvation ·of an internal IHB, as between the amine groups in H2N(CH2)3NH3+' The internal bond in this ion is weakened by 42 kJ/mol (10 kcal/mol) due to strain, and further weakened on consecutive solvation by four H20 molecules. 20 39 7. Multiple Bonding in Polyfunctional Systems Polyfunctional molecules can form several hydrogen bonds to ions, and also interact through ion-dipole interactions. This leads to increased bonding energies, and to constrained, low-entropy structures.

Acknowledgement It is a pleasure to acknowledge the financial support of "Regione Autonoma della Sardegna". References 1. U. Nieser, G. Corongiu, E. Clementi, G. R. Kneller and D. Bhattacharya, 1. Phys. , 94, 7949 (1990). 2. G. Corongiu, Int. 1. , 44, 1209 (1992). 3. G. Corongiu and E. Clementi, 1. Chern. , 98, 2241 (1993). 4. G. Corongiu and E. Clementi, 1. Chern. , 97, 2030 (1992). 5. G. Corongiu and E. Clementi, 1. Chern. , 98, 4984 (1993). 6. F. Sciortino and G. Corongiu, J. Chern. , 98, 5694 (1993).

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