Počet záznamů: 1

High accuracy ab initio calculations on reactions of OH with 1-alkenes. The case of propene

  1. 1.
    0337425 - UOCHB-X 2010 RIV US eng J - Článek v odborném periodiku
    Izsák, R. - Szöri, Milan - Knowles, P. J. - Viskolcz, B.
    High accuracy ab initio calculations on reactions of OH with 1-alkenes. The case of propene.
    Journal of Chemical Theory and Computation. Roč. 5, č. 9 (2009), s. 2313-2321 ISSN 1549-9618
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: multireference ab initio calculations * OH-addition * H-abstraction by OH
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 4.804, rok: 2009

    The energetics of terminal, central OH-additions as well as allylic H-abstractions by OH in its reaction with propene was studied as proxies for the 1-alkenes + OH reactions using several single and multireference ab initio techniques with basis set extrapolation where possible. Selection of the localized occupied orbitals forming the active space for multireference methods is discussed. Initial geometries of the reactants, prereaction complex (pi-complex), and transition states were determined at the [5,5]-CASPT2/cc-pVTZ level of theory.
    Trvalý link: http://hdl.handle.net/11104/0181423