Complexation of fullerenes by calix[n]arenes: Molecular dynamic simulations and Benesi-Hildebrand equilibrium constants
Schlachter I, Howeler U, Iwanek W, Urbaniak M, Mattay J (1999)
TETRAHEDRON 55(52): 14931-14940.
Zeitschriftenaufsatz
| Veröffentlicht | Englisch
Download
Es wurden keine Dateien hochgeladen. Nur Publikationsnachweis!
Autor*in
Schlachter, I;
Howeler, U;
Iwanek, W;
Urbaniak, M;
Mattay, JochenUniBi
Abstract / Bemerkung
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). Only calix[6]arenes and calix[8]arenes are suitable for complex formation. By introducing benzyl substitutents on the upper rim of the calixarenes the interaction energy between host and guest is even improved. Analysis of the data also reveals a strong stabilization by t-butyl or benzyl substitutents beside pi-pi interactions between the arene units of the calixarene and fullerenes. The calculated data perfectly correlate with the experimentally observed equilibrium constants. (C) 1999 Elsevier Science Ltd. All rights reserved.
Stichworte
complexation;
calix[n]arene;
MD simulations;
fullerene;
Benesi-Hildebrand
Erscheinungsjahr
1999
Zeitschriftentitel
TETRAHEDRON
Band
55
Ausgabe
52
Seite(n)
14931-14940
ISSN
0040-4020
Page URI
https://pub.uni-bielefeld.de/record/1621060
Zitieren
Schlachter I, Howeler U, Iwanek W, Urbaniak M, Mattay J. Complexation of fullerenes by calix[n]arenes: Molecular dynamic simulations and Benesi-Hildebrand equilibrium constants. TETRAHEDRON. 1999;55(52):14931-14940.
Schlachter, I., Howeler, U., Iwanek, W., Urbaniak, M., & Mattay, J. (1999). Complexation of fullerenes by calix[n]arenes: Molecular dynamic simulations and Benesi-Hildebrand equilibrium constants. TETRAHEDRON, 55(52), 14931-14940. https://doi.org/10.1016/S0040-4020(99)00967-9
Schlachter, I, Howeler, U, Iwanek, W, Urbaniak, M, and Mattay, Jochen. 1999. “Complexation of fullerenes by calix[n]arenes: Molecular dynamic simulations and Benesi-Hildebrand equilibrium constants”. TETRAHEDRON 55 (52): 14931-14940.
Schlachter, I., Howeler, U., Iwanek, W., Urbaniak, M., and Mattay, J. (1999). Complexation of fullerenes by calix[n]arenes: Molecular dynamic simulations and Benesi-Hildebrand equilibrium constants. TETRAHEDRON 55, 14931-14940.
Schlachter, I., et al., 1999. Complexation of fullerenes by calix[n]arenes: Molecular dynamic simulations and Benesi-Hildebrand equilibrium constants. TETRAHEDRON, 55(52), p 14931-14940.
I. Schlachter, et al., “Complexation of fullerenes by calix[n]arenes: Molecular dynamic simulations and Benesi-Hildebrand equilibrium constants”, TETRAHEDRON, vol. 55, 1999, pp. 14931-14940.
Schlachter, I., Howeler, U., Iwanek, W., Urbaniak, M., Mattay, J.: Complexation of fullerenes by calix[n]arenes: Molecular dynamic simulations and Benesi-Hildebrand equilibrium constants. TETRAHEDRON. 55, 14931-14940 (1999).
Schlachter, I, Howeler, U, Iwanek, W, Urbaniak, M, and Mattay, Jochen. “Complexation of fullerenes by calix[n]arenes: Molecular dynamic simulations and Benesi-Hildebrand equilibrium constants”. TETRAHEDRON 55.52 (1999): 14931-14940.
Export
Markieren/ Markierung löschen
Markierte Publikationen
Web of Science
Dieser Datensatz im Web of Science®Suchen in
Google Scholar