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Semi-Empirical Study of a pH-Switchable [2] Rotaxane
Published online by Cambridge University Press: 11 February 2011
Abstract
Semi-empirical (AM1) electronic structure calculations are reported on a pH-switchable [2] rotaxane whose synthesis was reported in [Angew. Chem. Int. Ed, 36 (1997) 1904] . The [2] rotaxane possesses two cationic binding sites, with different affinities toward dibenzo [24] crown-8 (the ring component of the [2] rotaxane) depending upon the pH of the system. The computational results capture this pH-sensitive bistability, the key device-like characteristic of the rotaxane.
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- Copyright © Materials Research Society 2003
References
REFERENCES
[4]
Martinez-Diaz, M.-V., Spencer, N. and Stoddart, J.F., Angew. Chem. Int. Ed. Engl.
36, 1904 (1997).Google Scholar
[5]
Dewar, M.J.S., Zoebisch, E.G., Healy, E.F. and Stewart, J.J.P., J. Am. Chem. Soc.
107, 3902 (1985).Google Scholar
[6]
Levine, I.N., Quantum Chemistry (Prentice-Hall, Englewood Cliffs, NJ, 1991), chapter 17.Google Scholar
[7]
Buemi, G., Zuccarello, F. and Raudino, A., J. Mol. Struct. (Theochem)
164, 379 (1988).Google Scholar
[9] Hyperchem™ Release 6.02 for Windows™. Copyright 2000 by Hypercube Inc. 419 Phillip Street, Waterloo, Ontario, Canada N2L3X2.Google Scholar
[10]
Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Matsunga, N., Nguyen, K.A., Su, S.J., Windus, T.L., Dupuis, M. and Montgomery, J.A., J. Comput. Chem.
14, 1347 (1993).Google Scholar
[11]
Ricketts, H.G., Stoddart, J.F. and Hann, M.M., in Computational Approaches in Supramolecular Chemistry, edited by Wipff, G. (Kluwer Academic Publishers, Dordrecht, 1994), p. 377.Google Scholar
[12]
Weast, R.C. (Editor), CRC Handbook of Chemistry and Physics, 57th ed. (CRC Press, Cleveland, 1976–1977), p. F–216.Google Scholar