Investigating Catalytic Activity with DFT


Investigating Catalytic Activity with DFT

Patzschke, M.

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

  • Invited lecture (Conferences)
    IXth Workshop on Modern Methods in Quantum Chemistry, 26.02.2015, Mariapfarr, Österreich

Permalink: https://www.hzdr.de/publications/Publ-23972
Publ.-Id: 23972