Investigating Catalytic Activity with DFT
Investigating Catalytic Activity with DFT
Patzschke, M.
Abstract
We present computational results for the regioselectivity of the Pauson-Khand reaction and the computationally validated catalytic cycle of the gold(III) catalyzed enynamine – cyclopentadiene cycloisomerisation.
Keywords: computational chemistry; DFT; CASPT2; catalysis
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Eingeladener Vortrag (Konferenzbeitrag)
IXth Workshop on Modern Methods in Quantum Chemistry, 26.02.2015, Mariapfarr, Österreich
Permalink: https://www.hzdr.de/publications/Publ-23972
