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Title: Semiempirical calculations of C{sub 60} derivatives: Addition to double bonds radiating from a five-membered ring

Abstract

The electronic structures of C{sub 60} derivatives with one to five atoms added at adjacent double bonds radiating from a five-membered ring have been calculated with the PM-3 parametrization of the MNDO Hamiltonian. The calculations were done for n = 1-4 with H, F, and Cl and for n=5 with H. The stabilities of the C{sub 60} derivatives are predicted from the calculated energies. The isodesmic reactions of C{sub 60} with alkanes and perchloralkanes are predicted to become more exothermic with increase in the number of substituents and the length of the alkyl chain. The reactions of C{sub 60} with perfluoralkanes are not predicted to be exothermic due to the stable C-F bond in perfluoralkanes. Valence bond structures are presented on the basis of the calculated geometries and spin densities. These results are compared to ESR measurements. 40 refs., 10 figs., 3 tabs.

Authors:
; ;  [1]
  1. Experimental Station, Wilmington, DE (United States)
Publication Date:
OSTI Identifier:
263597
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry
Additional Journal Information:
Journal Volume: 96; Journal Issue: 21; Other Information: PBD: 15 Oct 1992
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; FULLERENES; CHEMICAL REACTIONS; ALKANES; CHLORINATED ALIPHATIC HYDROCARBONS; FLUORINATED ALIPHATIC HYDROCARBONS; ELECTRON SPIN RESONANCE; MATHEMATICAL MODELS; ELECTRONIC STRUCTURE; HAMILTONIAN FUNCTION

Citation Formats

Matsuzawa, N, Dixon, D A, and Krusic, P J. Semiempirical calculations of C{sub 60} derivatives: Addition to double bonds radiating from a five-membered ring. United States: N. p., 1992. Web. doi:10.1021/j100200a021.
Matsuzawa, N, Dixon, D A, & Krusic, P J. Semiempirical calculations of C{sub 60} derivatives: Addition to double bonds radiating from a five-membered ring. United States. https://doi.org/10.1021/j100200a021
Matsuzawa, N, Dixon, D A, and Krusic, P J. 1992. "Semiempirical calculations of C{sub 60} derivatives: Addition to double bonds radiating from a five-membered ring". United States. https://doi.org/10.1021/j100200a021.
@article{osti_263597,
title = {Semiempirical calculations of C{sub 60} derivatives: Addition to double bonds radiating from a five-membered ring},
author = {Matsuzawa, N and Dixon, D A and Krusic, P J},
abstractNote = {The electronic structures of C{sub 60} derivatives with one to five atoms added at adjacent double bonds radiating from a five-membered ring have been calculated with the PM-3 parametrization of the MNDO Hamiltonian. The calculations were done for n = 1-4 with H, F, and Cl and for n=5 with H. The stabilities of the C{sub 60} derivatives are predicted from the calculated energies. The isodesmic reactions of C{sub 60} with alkanes and perchloralkanes are predicted to become more exothermic with increase in the number of substituents and the length of the alkyl chain. The reactions of C{sub 60} with perfluoralkanes are not predicted to be exothermic due to the stable C-F bond in perfluoralkanes. Valence bond structures are presented on the basis of the calculated geometries and spin densities. These results are compared to ESR measurements. 40 refs., 10 figs., 3 tabs.},
doi = {10.1021/j100200a021},
url = {https://www.osti.gov/biblio/263597}, journal = {Journal of Physical Chemistry},
number = 21,
volume = 96,
place = {United States},
year = {Thu Oct 15 00:00:00 EDT 1992},
month = {Thu Oct 15 00:00:00 EDT 1992}
}