Différences entre les versions de « ELF abstracts page »
| Ligne 136 : | Ligne 136 : | ||
== H. Rzepa == | == H. Rzepa == | ||
| + | == H. S. Rzepa == | ||
''Department of Chemistry, Imperial College London'' | ''Department of Chemistry, Imperial College London'' | ||
| Ligne 141 : | Ligne 142 : | ||
<big> '''ELF and the Nature of Triple bonds''' </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 | + | 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 these authors used for the analysis, neither QTAIM nor ELF was employed. I initially filled this gap by 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 in relation to 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 whose compounds are purported to exhibit homonuclear quadruple or quintuple bonds<sup>5</sup>. These systems also appear to sustain remarkably high charge-shift character and most intriguing ELF behaviour. The issue for discussion in the workshop is therefore whether or not ELF (combined with QTAIM) is indeed revealing something new about the nature of triple and higher order (homonuclear) bond. |
| + | |||
| + | [[Image:Cr-elf.jpg|250px|Cr-Cr quintuple bond]] | ||
'''References''' | '''References''' | ||
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[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] | ||
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== M. Yanez == | == M. Yanez == | ||
Version du 20 mai 2010 à 14:34
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 of abstract follow the program of the workshop.
E. Alikhani
Address
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References
[1]
[2]
P. Hiberty
Address
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[1]
[2]
C. Lepetit
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[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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[2]
X. Assfeld
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[1]
[2]
H. Rzepa
H. S. 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 these authors used for the analysis, neither QTAIM nor ELF was employed. I initially filled this gap by 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 in relation to 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 whose compounds are purported to exhibit homonuclear quadruple or quintuple bonds5. These systems also appear to sustain remarkably high charge-shift character and most intriguing ELF behaviour. The issue for discussion in the workshop is therefore whether or not ELF (combined with QTAIM) is indeed revealing something new about the nature of triple and higher order (homonuclear) bond.
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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A. Lüchow
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E. P. Fowe
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S. Grabowski
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A. M. Pendas
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E. Matito
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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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