Molecular dynamics of a calix[4]arene-containing polymer in dichloromethane solution : ability of the solvent molecules to fill the cavity of the macrocycle
The structure and dynamics of the dichloromethane solvent around the calix[4]arene units contained in the molecular actuator poly(calix[4]arene bis-bithiophene) have been examined using a 1-micros molecular dynamics simulation. Results indicate that a solvent molecule fills the cavity associated to...
| Publié dans: | Journal of computational chemistry. - 1984. - 29(2008), 8 vom: 15. Juni, Seite 1233-41 |
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| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2008
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article |