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.

Journal Article | Published | English

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Abstract
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.
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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.
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.
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