A DFT and crystallographic reinvestigation of the [L(2)RuC(2)B(7)H(9)] and [L(3)RuC(2)B(7)H(9)] 'hypercloso' and closo systems

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F11%3A00372262" target="_blank" >RIV/61388980:_____/11:00372262 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.poly.2011.05.027" target="_blank" >http://dx.doi.org/10.1016/j.poly.2011.05.027</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.poly.2011.05.027" target="_blank" >10.1016/j.poly.2011.05.027</a>

Result language
angličtina
Original language name
A DFT and crystallographic reinvestigation of the [L(2)RuC(2)B(7)H(9)] and [L(3)RuC(2)B(7)H(9)] 'hypercloso' and closo systems
Original language description
A reinvestigation of the [L(2)RuC(2)B(7)H(9)] 'hypercloso' 10-vertex cluster compounds, where L = PPh(3), PEt(3), which were first reported some 30 years ago, has been carried out. At that time no single-crystal X-ray diffraction structural analysis wasobtained for the compounds and their description as featuring a 'hypercloso' cluster constitution, where the descriptor hypercloso is defined as being a closed polyhedral structure possessing n skeletal bonding electron pairs, where n is the number of vertices, was largely based on a combination of chemical and NMR spectroscopic evidence, together with the application of Polyhedral Skeletal Electron Pair Theory as it was then understood. Reported here is a single-crystal X-ray diffraction study of the PPh(3) ligated ruthenacarborane allied with density functional calculations (OFT). The cluster structure is shown to be of isocloso geometry, albeit with considerable distortion towards isonido. Addition of excess PMe(3) leads to the forma
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CA - Inorganic chemistry
OECD FORD branch
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Project
<a href="/en/project/GAP207%2F11%2F1577" target="_blank" >GAP207/11/1577: The activation of small molecules on inorganometallic clusters</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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