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Title: Nuclear motions of an inclusion complex of calix[4]arene
Authors: Paci, B
DELEUZE, Michael 
Caciuffo, R
Tomkinson, J
Ugozzoli, F
Zerbetto, F
Issue Date: 1998
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 102(35). p. 6910-6915
Abstract: The 2:1 inclusion complex of p-tert-butylcalix[4]arene and p-xylene was investigated by a combination of inelastic neutron scattering, WS, experiments and MM3 molecular mechanics calculations. Since the INS spectrum depends only on the vibrational frequencies and the form of the normal modes, the reasonable agreement between experiments and calculations shows that they can be simulated by the MM3 model. Further it validates the use of MM3 to search for possible spectral signatures of a hypothetical 1:1 inclusion complex and for a partial study of the p-xylene dynamics within the cage. The latter is accomplished by locating the transition state of a complicated motion of the guest molecule inside the cavity. Transition-state theory is used to calculate the temperature-dependent rate constants, and subnanosecond time scales are obtained.
Notes: Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy. Univ Ancona, Dipartimento Sci Mat & Terra, I-60131 Ancona, Italy. Univ Ancona, Ist Nazl Fis Mat, I-60131 Ancona, Italy. Limburgs Univ Ctr, Dept SBG, B-3590 Diepenbeek, Belgium. Rutherford Appleton Lab, ISIS, Chilton OX11 0QX, England. Univ Parma, Dipartimento Chim Gen & Inorgan, I-43100 Parma, Italy.Zerbetto, F, Univ Bologna, Dipartimento Chim G Ciamician, Via Selmi 2, I-40126 Bologna, Italy.
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ISI #: 000075744300006
Type: Journal Contribution
Validations: ecoom 1999
Appears in Collections:Research publications

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