Link to the University of Pittsburgh Homepage
Link to the University Library System Homepage Link to the Contact Us Form

Oxygen atom reactions with circumtrindene and related molecules: Analogues for the oxidation of nanotube caps

Steckel, JA and Jordan, KD and Avouris, P (2002) Oxygen atom reactions with circumtrindene and related molecules: Analogues for the oxidation of nanotube caps. Journal of Physical Chemistry A, 106 (11). 2572 - 2579. ISSN 1089-5639

[img] Plain Text (licence)
Available under License : See the attached license file.

Download (1kB)

Abstract

Circumtrindene, a C36H12 open geodesic dome with alternating five- and six-membered rings, is of interest as a vesicle for carrying out chemical reactions and also as a model for certain carbon nanotube caps. Here the addition of an oxygen atom to circumtrindene is examined by means of density functional calculations. O-atom addition to a C-C bond shared between the central and adjacent hexagons gives an epoxide structure while O-atom addition to a C-C bond shared by the central hexagon and an adjacent pentagon results in cleavage of the C-C bond and an R-O-R insertion product. Despite their structural dissimilarity, the two oxidation products are predicted to be of comparable stability (with binding energies of - 74.9 and - 78.7 kcal/mol, respectively), and to have a large (55.7 kcal/mol) barrier for interconversion.


Share

Citation/Export:
Social Networking:
Share |

Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Steckel, JA
Jordan, KDjordan@pitt.eduJORDAN
Avouris, P
Date: 21 March 2002
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 106
Number: 11
Page Range: 2572 - 2579
DOI or Unique Handle: 10.1021/jp014421u
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
Date Deposited: 29 Mar 2013 16:11
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/17961

Metrics

Monthly Views for the past 3 years

Plum Analytics

Altmetric.com


Actions (login required)

View Item View Item