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Re: Theory/basis set for Pd catalysts?

sanya
sanya@photonics.ru

I think DFT with some double- or triple-zeta quality basis set will be OK, at least for geometry. AFAIK, catalysts for a Suzuki reaction are just complexes, not metal clusters, so DFT will work.

On Sat Nov 7 '09 0:27am, Slawomir Janicki wrote
-----------------------------------------------
>Hi,

>I need to optimize some Pd+ligand catalysts for a Suzuki reaction. Is there a set of theory + basis set that can reproduce the experimental results for this system?

>Slawomir

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