| Autor: |
Howard G. Ricketts, M. M. Hann, J. F. Stoddart |
| Rok vydání: |
1994 |
| Předmět: |
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| Zdroj: |
Computational Approaches in Supramolecular Chemistry ISBN: 9789401044608 |
| DOI: |
10.1007/978-94-011-1058-7_24 |
| Popis: |
It has been shown that molecular mechanics methods, in conjunction with semi-empirical molecular orbital calculations, can form the basis of a simple computational technique to predict the ground-state structures of a number of inclusion complexes and mechanically-interlocked molecules that are held together by a subtle interplay of noncovalent bonding interactions. The omission of counterions and solvent molecules does not affect detrimentally the results of the calculations. The calculated structures are in good agreement with experimentally determined solid state structures obtained previously by X-ray crystallography. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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