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    NázovHexacarbonyls of Mo, W, and Sg: metal-CO bonding revisited
    Aut.údajeMiroslav Iliaš, Valeria Pershina
    Autor Iliaš Miroslav 1975- (75%) UMBFP08 - Katedra chémie
    Spoluautori Pershina Valeria (25%)
    Zdroj.dok. Inorganic Chemistry. Vol. 56, no. 3 (2017), pp. 1638-1645. - Washington, DC : The American Chemical Society, 2017
    Kľúč.slová chromium   chémia - chemistry  
    Jazyk dok.angličtina
    KrajinaSpojené štáty
    Systematika 54
    AnotáciaCalculations of the first bond dissociation energies (FBDEs) and other molecular properties of M(CO)(6), where M = Mo, W, and Sg, have been performed using a variety of nonrelativistic and relativistic methods, such as ZORA-DFT, X2c+AMFI-CCSD(T), and Dirac Coulomb density functional theory. The aim of the study is to assist experiments on the measurements of the FBDE of Sg(CO)(6). We have found that, different from the results published earlier, the metal CO bond in Sg(CO)(6) should be weaker than that in W(CO)(6). A comparison of the relativistic and nonrelativistic FBDE values, as well as molecular orbital and-vibrational frequency analyses within both the nonrelativistic and relativistic approaches, have shown that this is a relativistic, predominantly scalar, effect causing weaker d(M)> pi(CO) back-bonding in Sg(CO)(6) than in the lighter homologues. Good agreement between the calculated FBDEs in this work and the experimental FBDEs for the Mo and W compounds gives credit to the present FBDE of Sg(CO)(6), which should serve as guidance for ongoing experiments.
    Kategória publikačnej činnosti ADC
    Číslo archívnej kópie39261
    Katal.org.BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici
    Báza dátxpca - PUBLIKAČNÁ ČINNOSŤ
    OdkazyPERIODIKÁ-Súborný záznam periodika
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