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Volumn 48, Issue 14, 2009, Pages 6436-6451

High- and low-temperature modifications of Sc3RuC4 and Sc3OsC4-relativistic effects, structure, and chemical bonding

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EID: 67650462636     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic9002143     Document Type: Article
Times cited : (34)

References (93)
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    • 4]). Note that the C-C bond distances in all of these molecular benchmark systems are directly comparable since they are based on multipolar refinements employing highresolution X-ray data. Therefore, these distance parameters can be considered as being virtually deconvoluted from thermal smearing effects. See:
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    • The structural phase transitions observed for Sc3RuC 4 and Sc3OsC4 at 223 K and 255 K, respectively, are reflected by sharp peaks in specific heat measurements in the same temperature range. Furthermore, the resistivity curves, p(T, reveal an increased metallic behavior for both carbides, which is paralleled by a sharp decrease of the magnetic susceptibility, xT, below the structural phase transition temperature. In the case of the metallic 3d homologue, Sc 3FeC4, we could not identify any structural phase transition in the temperature range between 1.7 and 300 K. However, its 3d congener, Sc3CoC4, shows a pronounced structural phase transition around 60 K and displays superconducting behavior below 3.3 K. Hence, the presence of structural phase transitions in the Sc3TC 4 carbides seems to be highly correlated with their respective physical properties
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    • 4).
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    • A search in the Cambridge Structural Database (CSD version 5.30, November 2008) results in 114 deposited X-ray structures containing an Os-C≡C fragment displaying an average Os-C distance of 214.7 pm.
    • (a) A search in the Cambridge Structural Database (CSD version 5.30, November 2008) results in 114 deposited X-ray structures containing an Os-C≡C fragment displaying an average Os-C distance of 214.7 pm.
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    • 4 are comparable: 145.39(8) pm (Co), 142.4(11) and 142.5 (10) pm (Rh), and 144.4(8) and 145.3(8) pm (Ir).
    • 4 are comparable: 145.39(8) pm (Co), 142.4(11) and 142.5 (10) pm (Rh), and 144.4(8) and 145.3(8) pm (Ir).
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    • 2/ xy) = -0.19(20) and P(xz/yz) = 0.12(21) are not significantly populated (see ref 14).
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    • 4 based on our Wien2k calculations do not resolve the n and n - 1 shell of the osmium atoms. Charge density studies on 5d transition metals in molecular organometallic moieties came to similar results. Therefore, the failure of the L(r) maps to reveal the n and n - 1 shell of 5d transition metals seems to be a general phenomenon. For further information, see:
    • 4 based on our Wien2k calculations do not resolve the n and n - 1 shell of the osmium atoms. Charge density studies on 5d transition metals in molecular organometallic moieties came to similar results. Therefore, the failure of the L(r) maps to reveal the n and n - 1 shell of 5d transition metals seems to be a general phenomenon. For further information, see:
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    • Local maxima or (3, -3) critical points (CPs) in L(r) define the Vertexes (V) of a polyhedron, while saddle points or (3, -1) CPs are located on the edges (E). Each of the resulting faces (F) depicts a (3, +1) CP which represents a local charge depletion zone. Note that the number of local maxima (V), saddle points (E), and local minima (F) fulfill Euler's relation: V - E + F = 2. See, for example: Bader, R. F. W.; Matta, C. F.; CortésGuzmán, F. Organometallics 2004, 23, 6253-6263.
    • Local maxima or (3, -3) critical points (CPs) in L(r) define the Vertexes (V) of a polyhedron, while saddle points or (3, -1) CPs are located on the edges (E). Each of the resulting faces (F) depicts a (3, +1) CP which represents a local charge depletion zone. Note that the number of local maxima (V), saddle points (E), and local minima (F) fulfill Euler's relation: V - E + F = 2. See, for example: Bader, R. F. W.; Matta, C. F.; CortésGuzmán, F. Organometallics 2004, 23, 6253-6263.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.