, Volume 3, Issue 1, pp 1-16

Modeling of Selforganizing Systems

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The concept of self-assembly developed for the construction of topologically complex molecules such as [2]-catenanes and rotaxanes is based on non-covalent interactions between constituent parts. High product yields are explained by favourable orientations of intermediates. These intermediates are found to be 2 - 9 kcal/mol lower in energy than the reactand ground states and the recognition process could be reproduced by semiempirical calculations using the PM3 Hamiltonian. Cyclobis(paraquat-p-phenylene) (1 4+), which is known for its extraordinary capability to form charge-transfer complexes, plays an important role. The conformational analysis of the hypersurface of (1 4+) and other compounds was performed using the MM2 force field. The concept of self-organization uses electron accepting hosts like 1 4+ as well as donating hosts like crown ethers. Therefore the study was extended on donating hosts and on their capability to form catenanes. These very interesting compounds show stabilization energies of about 36 kcal/mol.