Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/4470
Title: Modeling buckminsterfullerene spinning in (C-60)(n) clusters
Authors: DELEUZE, Michael 
Zerbetto, F.
Issue Date: 1999
Publisher: AMER CHEMICAL SOC
Source: Journal of the American Chemical Society, 121(22). p. 5281-5286
Abstract: Temperature-dependent rate constants for the spinning of buckminsterfullerene in (C-60)(n) clusters (n = 3-13) are calculated using unimolecular reaction rate theory with parameters obtained from molecular mechanics simulations. The lowest lying intracluster rotations tend to spread over several cages toward the surface and the edges of the clusters. Coaxial rotations appear also in this regime. A simple argument is put forward to justify the use of harmonic spacing in the study of the dynamics of these degrees of freedom. The increase in the size of the cluster makes the calculated rate constants converge toward the value reported in the solid. The satisfactory result of this simple form of kinetic theory implies that the energy of the internal degrees of freedom is randomized sufficiently fast with respect to the spinning coordinates.
Keywords: S(N)2 NUCLEOPHILIC-SUBSTITUTION; TRANS-CIS ISOMERIZATION; SOLID-STATE; PHOTOISOMERIZATION RATES; ENERGY MINIMIZATION; SUPERSONIC JETS; LARGE MOLECULES; RRKM BEHAVIOR; C-60; DYNAMICS
Document URI: http://hdl.handle.net/1942/4470
DOI: 10.1021/ja980846r
ISI #: 000080854100022
Type: Journal Contribution
Validations: ecoom 2000
Appears in Collections:Research publications

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