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Complexation of fullerenes by calix[n]arenes: molecular dynamic simulations and benesi-hildebrandequilibrium constants

✍ Scribed by Ingo Schlachter; Udo Höweler; Waldemar Iwanek; Mariusz Urbaniak; Jochen Mattay

Book ID
104209774
Publisher
Elsevier Science
Year
1999
Tongue
French
Weight
540 KB
Volume
55
Category
Article
ISSN
0040-4020

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✦ Synopsis

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[ó]arenes and calix[8]arenes are suitable for complex formation. By introducing bcnayl substitutents on the upper rim of the calixarenes the interaction energy bctween host and guest is even improved. Analysis of the data also reveals a streng stabilization by t-butyl or benzyl substitutents beside x-x interactions between the arene units of the cahxarene and fullerenes. The calculated data perfectly correlate with the expetimentally observed equilibrium constants.

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Molecular-mechanics and -dynamics simula
Molecular-mechanics and -dynamics simulations of trivalent europium complexes of calix[4]arene derivatives and a bislariat diazacrown ether
✍ Frank C. J. M. van Veggel; David N. Reinhoudt 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 785 KB

## Abstract Molecular‐mechanics (MM) and molecular‐dynamics (MD) simulations (in MeOH) were performed on Eu^3+^ complexes of two derivatized calix[4]arenes (2b and 2d) and a bislariat diazacrown ether (3). The Quanta/CHARMm Lennard‐Jones parameters of Ca^2+^ proved suitable as a model for the Lenna