Resum
A computational scheme that comprises the utilization of the AMBER force field with RESP charges and an explicit solvent model for acetonitrile proved to be useful for studying the structures and energetics of pseudorotaxanes of benzidine and 4,4′-biphenol with cyclobis(paraquat-p-phenylene). The scheme can be further utilized for modeling [2]rotaxanes.
Idioma original | Anglès |
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Pàgines (de-a) | 1539-1547 |
Revista | Journal of Organic Chemistry |
Volum | 68 |
Número | 4 |
DOIs | |
Estat de la publicació | Publicada - 21 de febr. 2003 |