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Interactions Between Calix[8]arenes and Fullerenes. Molecular Dynamics and Molecular Mechanics Simulation of the 1:1 and 1:2 complexes

✍ Scribed by Lara-Ochoa, Francisco ;Antonio Cogordan, Juan ;Silaghi-Dumitrescu, Ioan


Book ID
121011961
Publisher
Taylor and Francis Group
Year
1996
Tongue
English
Weight
332 KB
Volume
4
Category
Article
ISSN
1064-122X

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MD simulations using a combination of AM1 and AMBER are performed to elucidate the origin of complexation between fullerenes and calix(n]arenes (n = 4,6,8). Gnly calix[Γ³]arenes and calix[8]arenes are suitable for complex formation. By introducing bcnayl substitutents on the upper rim of the calixare

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