Différences entre les versions de « ELF abstracts page »
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| Ligne 137 : | Ligne 137 : | ||
== H. Rzepa == | == H. Rzepa == | ||
| − | '' | + | ''Department of Chemistry, Imperial College London'' |
| − | <big> ''' | + | <big> '''ELF and the Nature of Triple bonds''' </big> |
| − | + | A recent report of the species HOS≡CH by Schreiner, Mloston and co-workers<sup>1</sup> speculated upon the nature of the SC bond; did it have triple significant bond character? Of the various techniques used for the analysis, neither QTAIM nor ELF was employed. I initially filled this gap in by means of a post on my blog<sup>2</sup>, and followed this by a full article submitted for publication more conventionally<sup>3</sup>. The results of this investigation will be presented at the workshop, including a rather surprising conclusion regarding the nature of triple bonds themselves, and the degree of charge-shift character they display<sup>4</sup>. The hypothesis so generated was then extended to investigating the nature of metal-metal multiple bonds, particularly Cr-Cr, and compounds which are purported to exhibit quadruple or quintuple metal-metal bonds<sup>5</sup>. These also appear to sustain remarkably high charge-shift character and most intriguing ELF behaviour. The issue for discussion in the workshop is therefore whether ELF (combined with QTAIM) is indeed revealing something new about the nature of triple and higher order bonds, or whether it can be regarded simply as an artefact. | |
'''References''' | '''References''' | ||
| − | [1] | + | [1] P. R. Schreiner, H. P. Reisenauer, J. Romanski, and G. Mloston, Angew. Chemie. 2009, 48, 8133-8136. DOI: [http://dx.doi.org/10.1002/anie.200903969 10.1002/anie.200903969] |
| − | [2] | + | [2] H. S. Rzepa, [http://www.ch.ic.ac.uk/rzepa/blog/?p=1210 Blog] and [http://www.ch.ic.ac.uk/rzepa/blog/?p=1243 follow up] |
| + | |||
| + | [3] H. S. Rzepa, submitted for publication, 2010. | ||
| + | |||
| + | [4] S. Shaik, D. Danovich, W. Wu and P. C. Hiberty, Nature Chem., 2009, 1, 443-449. DOI: [http://dx.doi.org/10.1038/nchem.327 10.1038/nchem.327] | ||
| + | |||
| + | [5] For initial speculations, see [http://www.ch.ic.ac.uk/rzepa/blog/?p=1691 blog]. | ||
[http://wiki.lct.jussieu.fr/workshop/index.php?title=ELF_abstracts_page ↑ top of this page] | [http://wiki.lct.jussieu.fr/workshop/index.php?title=ELF_abstracts_page ↑ top of this page] | ||
Version du 20 mai 2010 à 14:09
Please add below, in your own section, your title talk and abstract (click on [edit] at the far right of your name's line).
The order follow the program of the workshop.
E. Alikhani
Address
Title of the talk
Abstract...
References
[1]
[2]
P. Hiberty
Address
Title of the talk
Abstract...
References
[1]
[2]
C. Lepetit
Address
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[1]
[2]
M-M. Rohmer
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[1]
[2]
B. De Courcy
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[1]
[2]
H. Jamet
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[1]
[2]
G. A. Cisneros
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[1]
[2]
X. Assfeld
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Title of the talk
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[1]
[2]
H. Rzepa
Department of Chemistry, Imperial College London
ELF and the Nature of Triple bonds
A recent report of the species HOS≡CH by Schreiner, Mloston and co-workers1 speculated upon the nature of the SC bond; did it have triple significant bond character? Of the various techniques used for the analysis, neither QTAIM nor ELF was employed. I initially filled this gap in by means of a post on my blog2, and followed this by a full article submitted for publication more conventionally3. The results of this investigation will be presented at the workshop, including a rather surprising conclusion regarding the nature of triple bonds themselves, and the degree of charge-shift character they display4. The hypothesis so generated was then extended to investigating the nature of metal-metal multiple bonds, particularly Cr-Cr, and compounds which are purported to exhibit quadruple or quintuple metal-metal bonds5. These also appear to sustain remarkably high charge-shift character and most intriguing ELF behaviour. The issue for discussion in the workshop is therefore whether ELF (combined with QTAIM) is indeed revealing something new about the nature of triple and higher order bonds, or whether it can be regarded simply as an artefact.
References
[1] P. R. Schreiner, H. P. Reisenauer, J. Romanski, and G. Mloston, Angew. Chemie. 2009, 48, 8133-8136. DOI: 10.1002/anie.200903969
[2] H. S. Rzepa, Blog and follow up
[3] H. S. Rzepa, submitted for publication, 2010.
[4] S. Shaik, D. Danovich, W. Wu and P. C. Hiberty, Nature Chem., 2009, 1, 443-449. DOI: 10.1038/nchem.327
[5] For initial speculations, see blog.
M. Yanez
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[2]
P. J. MacDougall
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J. Angyan
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[2]
M. Causa
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[2]
J. Contreras-Garcia
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[2]
D. L. Cooper
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[2]
A. Lüchow
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[2]
E. P. Fowe
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[2]
S. Grabowski
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[2]
A. M. Pendas
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[2]
E. Matito
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[2]
D. Borgis
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R. Vuillemier
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J. Cioslowski
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J. Pilmé
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R. Nesper
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Y. Grin
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J-F. Halet
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U. Wedig
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R. Weihrich
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P. Raybaud
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E. Dumont
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N. Chéron
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S. Berski
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L. Joubert
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H. Bolvin
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A. Delalande
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R. Nalewajski
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A. Scemama
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J. Tao
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I. Fourré
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H. Gérard
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N. Russo
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