Transition Metals in Homogeneous Catalysis (Schrauzer, G. N., ed.)

Homogeneous Catalysis Homogeneous Catalysis

Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals.

The goal of this work is to develop a gradient approximation to the exchange-correlation functional of Kohn-Sham density functional theory for treating molecular problems with a special emphasis on the prediction of quantities important for homogeneous catalysis and other molecular energetics. Our training and validation of exchange-correlation functionals is organized in terms of databases and...

Reaction mechanisms in homogeneous catalysis

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Combining Zn Ion Catalysis with Homogeneous Gold Catalysis: An Efficient Annulation Approach to N-Protected Indoles.

The Fischer indole synthesis is perhaps the most powerful method for indole preparation, but it often suffers from low regioselectivities with unsymmetric aliphatic ketone substrates and strong acidic conditions and is not suitable for α,β-unsaturated ketones. In this article, we disclose an efficient synthesis of N-protected indoles from N-arylhydroxamic acids/N-aryl-N-hydroxycarbamates and a ...

Predictive modeling in homogeneous catalysis: a tutorial.

Predictive modeling has become a practical research tool in homogeneous catalysis. It can help to pinpoint 'good regions' in the catalyst space, narrowing the search for the optimal catalyst for a given reaction. Just like any other new idea, in silico catalyst optimization is accepted by some researchers and met with skepticism by others. The basic requirements for good predictive models are a...