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

0337425 - ÚOCHB 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. E-ISSN 1549-9626
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