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Describing the chemical bonding in C-70 and C70O3 - A quantum chemical topology study


Bil, Andrzej; Latajka, Zdzislaw; Hutter, Juerg; Morrison, Carole A (2014). Describing the chemical bonding in C-70 and C70O3 - A quantum chemical topology study. Chemical Physics, 433:22-30.

Abstract

C-c-C-c and C-a-C-b bonds in C-70 have dominant characteristics of double bonds, whereas the remaining six other types of bonds are single bonds with contributions from pi-electron density. `Single' bonds can act as active sites in chemical reactions which would typically require a multiple bond, such as addition of an ozone molecule, due to the fact that all adjacent bonds can serve as an efficient source of pi-electron density. Thus any alteration in the electron density distribution following functionalization has far-reaching impact. We note that formation of the most stable ozonide isomer causes the smallest total perturbation in the electron density of the parent fullerene and C-C bond evolution correlates well with the shape of the minimum energy path for the ozone ring opening reaction on the fullerene surface. Finally, we observe that the O-O bond in C70O3 is protocovalent, and as such resembles the O-O bond in H2O2. (C) 2014 Elsevier B.V. All rights reserved.

Abstract

C-c-C-c and C-a-C-b bonds in C-70 have dominant characteristics of double bonds, whereas the remaining six other types of bonds are single bonds with contributions from pi-electron density. `Single' bonds can act as active sites in chemical reactions which would typically require a multiple bond, such as addition of an ozone molecule, due to the fact that all adjacent bonds can serve as an efficient source of pi-electron density. Thus any alteration in the electron density distribution following functionalization has far-reaching impact. We note that formation of the most stable ozonide isomer causes the smallest total perturbation in the electron density of the parent fullerene and C-C bond evolution correlates well with the shape of the minimum energy path for the ozone ring opening reaction on the fullerene surface. Finally, we observe that the O-O bond in C70O3 is protocovalent, and as such resembles the O-O bond in H2O2. (C) 2014 Elsevier B.V. All rights reserved.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Date:2014
Deposited On:21 Oct 2014 12:25
Last Modified:05 Apr 2016 18:23
Publisher:Elsevier
ISSN:0301-0104
Publisher DOI:https://doi.org/10.1016/j.chemphys.2014.02.003

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