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Letter

Computing Reliable Energetics for Conjugate Addition Reactions

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Tibor András Rokob, Andrea Hamza, and Imre Pápai*

Institute of Structural Chemistry, Chemical Research Center of the Hungarian Academy of Sciences, Pusztaszeri t 59-67, H-1025 Budapest, Hungary

Org. Lett., 2007, 9 (21), pp 4279–4282

DOI: 10.1021/ol701872z

Publication Date (Web): September 14, 2007

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

, papai@chemres.hu

Abstract

The performance of various density functionals along with second-order perturbation treatments has been tested for a set of conjugate addition reactions relevant to stereoselective organocatalysis. It is shown that B3LYP predictions seriously underestimate the reaction energies, whereas two newly designed functionals (M05-2X and M06-2X) and the SCS-MP2 method provide very accurate data. These new methods represent promising alternative approaches in future mechanistic studies.

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Published In Issue October 11, 2007
Received August 2, 2007

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Letter

Computing Reliable Energetics for Conjugate Addition Reactions

Abstract

Tools

SciFinder Links

History

Recommend & Share

Related Content

Density Functionals with Broad Applicability in Chemistry

Amino-Indanol Catalyzed Enantioselective Reactions of 3-Hydroxy-2-Pyridones

On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”

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