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High accuracy ab initio calculations on reactions of OH with 1-alkenes. The case of propene
- 1.0337425 - ÚOCHB 2010 RIV US eng J - Journal Article
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
Institutional research plan: CEZ:AV0Z40550506
Keywords : multireference ab initio calculations * OH-addition * H-abstraction by OH
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.804, year: 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.
Permanent Link: http://hdl.handle.net/11104/0181423
Number of the records: 1