Structures of, and Related Consequences of Deprotonation on, Two C-s-Symmetric Arachno Nine-Vertex Heteroboranes, 4,6-X2B7H9 (X = CH2; S) Studied by Gas Electron Diffraction/Quantum Chemical Calculations and GIAO/NMR
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F13%3A00397220" target="_blank" >RIV/61388980:_____/13:00397220 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/ic302776d" target="_blank" >http://dx.doi.org/10.1021/ic302776d</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ic302776d" target="_blank" >10.1021/ic302776d</a>
Alternative languages
Result language
angličtina
Original language name
Structures of, and Related Consequences of Deprotonation on, Two C-s-Symmetric Arachno Nine-Vertex Heteroboranes, 4,6-X2B7H9 (X = CH2; S) Studied by Gas Electron Diffraction/Quantum Chemical Calculations and GIAO/NMR
Original language description
Gas-phase structure determinations have been performed for arachno-4,6-(CH2)(2)B7H9 and arachno-4,6-S2B7H9 by combining quantum-chemical calculations and gas electron diffraction (GED) data. In addition, the monoanion derivatives of each of the aforementioned species have been studied using ab initio calculations. In all cases, comparison with experimental B-11 NMR chemical shifts have been achieved by calculating the appropriate NMR chemical shifts using GIAO-MP2 methods and the IGLO-II basis set for various geometries, both experimental and calculated. The NMR parameters calculated for the geometry obtained from the SARACEN GED refinement appeared to be quite reasonable, and in general, the fit between theoretical and experimental delta(B-11) NMR wasfound to be consistently good for all four species investigated.
Czech name
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Czech description
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Classification
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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Result continuities
Project
<a href="/en/project/GAP208%2F10%2F2269" target="_blank" >GAP208/10/2269: Development and structural characterization of possible precursors of boron nanotubes based on linked icosahedra. Shared icosahedra through a metal.</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Inorganic Chemistry
ISSN
0020-1669
e-ISSN
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Volume of the periodical
52
Issue of the periodical within the volume
8
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
4502-4508
UT code for WoS article
000317712000048
EID of the result in the Scopus database
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