C-C Coupling on Rh Centers Anchored in a Faujasite – a DFT Study

Dinda, Shrabani

Wednesday, June 17, 2015

Ballroom B (Lawrence Convention Center)

Shrabani Dinda¹, Agalya Govindasamy¹, Alexander Genest¹ and Notker Rösch^1,2, (1)Agency for Science, Technology and Research, Singapore, (2)Technische Universität München, Germany.

We calculated the selectivity of hydrogenation vs. C–C bond formation reactions on Rh complexes in faujasite by various DFT approaches. QM/MM modeling approaches were shown to represent the results of plane-wave calculations quite well. Accordingly, hydrogenation reactions are preferred over C–C coupling reactions at these active sites.

Extended Abstracts:

24_NAM_Ethylene_Rh.pdf (165.4KB) - Extended Abstract

P-W-B-200 C-C Coupling on Rh Centers Anchored in a Faujasite – a DFT Study