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Catalytic and non-catalytic roles of pendant groups in the decomposition of N@C60: a DFT investigation.

Abstract:
The decomposition mechanism of N@C(60) derivatives has been elucidated by DFT calculations, revealing different roles of the pendant groups in the escape course of the incarcerated nitrogen. Whereas the pyrrolidine group facilitates the inversion of the incarcerated nitrogen, the cyclopropane group prohibits this process.
Publication status:
Published

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Publisher copy:
10.1039/c2cc30375b

Authors


Khlobystov, AN More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
Journal:
Chemical communications (Cambridge, England)
Volume:
48
Issue:
42
Pages:
5148-5150
Publication date:
2012-05-05
DOI:
EISSN:
1364-548X
ISSN:
1359-7345
URN:
uuid:b715125a-c0ad-4eea-85d1-2edc9cd3770f
Source identifiers:
325204
Local pid:
pubs:325204
Language:
English

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