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A comparison of C-F and C-H bond activation by zerovalent ni and pt: a density functional study.

Abstract:

Density functional theory indicates that oxidative addition of the C-F and C-H bonds in C6F6 and C6H6 at zerovalent nickel and platinum fragments, M(H2PCH2CH2PH2), proceeds via initial exothermic formation of an eta2-coordinated arene complex. Two distinct transition states have been located on the potential energy surface between the eta2-coordinated arene and the oxidative addition product. The first, at relatively low energy, features an eta3-coordinated arene and connects two identical et...

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Publication status:
Published

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Publisher copy:
10.1021/ja0396908
Journal:
Journal of the American Chemical Society More from this journal
Volume:
126
Issue:
16
Pages:
5268-5276
Publication date:
2004-04-01
DOI:
EISSN:
1520-5126
ISSN:
0002-7863
Language:
English
Pubs id:
pubs:50396
UUID:
uuid:0b33bc50-2c5a-4d27-9f1f-cee3db69c69e
Local pid:
pubs:50396
Source identifiers:
50396
Deposit date:
2012-12-19

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