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Inter-Cage Orbital Interactions in [2+2] and [4+4] Dimers of Buckminsterfullerene

Published online by Cambridge University Press:  15 February 2011

Shūichi Ōsawa  and
Eiji Ōsawa
Shūichi Ōsawa
Affiliation:
Computational Chemistry Group, Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Tempaku-cho, Toyohashi, Aichi-ken 441, Japan
Eiji Ōsawa
Affiliation:
Computational Chemistry Group, Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Tempaku-cho, Toyohashi, Aichi-ken 441, Japan
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Abstract

Geometry optimization of [2+2]- and [4+4]-dimers of C60 by semiempirical AMI MO method reveals usual length for the bridge bonds of the former but unusually long bonds for the latter. Perturbational analysis of molecular orbitals confirm the presence of orbital interaction through bond (OITB) between the cages in the [2+2] dimer but no interaction in the [4+4] dimer. These results contradict with previous examples of OITB wherein elongation of the mediating σ bond is usually observed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 359: Symposium G – Science and Technology of Fullerene Materials , 1994 , 145
Copyright
Copyright © Materials Research Society 1995

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References

REFERENCES AND NOTES

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