Počet záznamů: 1  

The gaseous structure of closo-9,12-(SH)(2)-1,2-C2B10H10, a modifier of gold surfaces, as determined using electron diffraction and computational methods

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    0421785 - ÚACH 2014 RIV GB eng J - Článek v odborném periodiku
    Wann, D. A. - Lane, P. D. - Robertson, H. E. - Baše, Tomáš - Hnyk, Drahomír
    The gaseous structure of closo-9,12-(SH)(2)-1,2-C2B10H10, a modifier of gold surfaces, as determined using electron diffraction and computational methods.
    Dalton Transactions. Roč. 42, č. 33 (2013), s. 12015-12019. ISSN 1477-9226. E-ISSN 1477-9234
    Grant CEP: GA ČR GAP208/10/2269
    Institucionální podpora: RVO:61388980
    Klíčová slova: AB-INITIO CALCULATIONS * GAUSSIAN-BASIS SETS * CORRELATED MOLECULAR CALCULATIONS * THERMOCHEMISTRY * CARBABORANES
    Kód oboru RIV: CA - Anorganická chemie
    Impakt faktor: 4.097, rok: 2013

    The molecular structure of closo-9,12-(SH)(2)-1,2-C2B10H10 has been determined by the concerted use of quantum chemical calculations and gas electron diffraction (GED). For the purposes of GED, the architecture of the carbaborane cage was simplified to allow it to have C-2v symmetry, while the positioning of the thiol groups means that the molecule had overall C-1 symmetry. The accuracy of the experimental structure, as well as that calculated at the MP2(full)/6-311++G(3df,3pd) level, has been gauged by comparison of experimental B-11 NMR chemical shifts with those calculated using gauge-invariant atomic orbitals (GIAO) methods. The inclusion of electron correlation in the magnetic property calculations (GIAO-MP2) gave superior results to those carried out using GIAO-HF. The electronic structure of this derivative, with respect to its directional interaction with a metal surface, is outlined.
    Trvalý link: http://hdl.handle.net/11104/0228055

     
     
Počet záznamů: 1  

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