Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions (Q37356214)

19 August 2017

Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions (English)

1 reference

19 August 2017

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1

Steven E Wheeler

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19 August 2017

4

K N Houk

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19 August 2017

Antonio Moran

2

1 reference

PMCID

2748113

19 August 2017

Susan N Pieniazek

series ordinal

3

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PMCID

2748113

19 August 2017

language of work or name

English

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publication date

1 September 2009

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Journal of Physical Chemistry A

19 August 2017

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19 August 2017

113

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19 August 2017

38

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19 August 2017

10376-10384

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Computational prediction of small-molecule catalysts

19 August 2017

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The advent and development of organocatalysis

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1 reference

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Asymmetric aminocatalysis--gold rush in organic chemistry

6 September 2017

1 reference

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De novo computational design of retro-aldol enzymes

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1 reference

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W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

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1 reference

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Direct asymmetric anti-Mannich-type reactions catalyzed by a designed amino acid

6 September 2017

1 reference

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In the Golden Age of Organocatalysis

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1 reference

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Generalized Gradient Approximation Made Simple

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1 reference

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Sources of error in DFT computations of C-C bond formation thermochemistries: pi-->sigma transformations and error cancellation by DFT methods

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1 reference

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1 reference

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Computational evidence for the enamine mechanism of intramolecular aldol reactions catalyzed by proline

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1 reference

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2 September 2018

1 reference

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The direct catalytic asymmetric alpha-aminooxylation reaction: development of stereoselective routes to 1,2-diols and 1,2-amino alcohols and density functional calculations

2 September 2018

1 reference

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1 reference

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Novel Small Organic Molecules for a Highly Enantioselective Direct Aldol Reaction

2 September 2018

1 reference

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Quantum mechanical predictions of the stereoselectivities of proline-catalyzed asymmetric intermolecular aldol reactions

2 September 2018

1 reference

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The origin of stereoselectivity in proline-catalyzed intramolecular aldol reactions

2 September 2018

1 reference

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Transition states of amine-catalyzed aldol reactions involving enamine intermediates: theoretical studies of mechanism, reactivity, and stereoselectivity

2 September 2018

1 reference

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Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

2 September 2018

1 reference

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Relative Energy Computations with Approximate Density Functional Theory—A Caveat!

3 December 2018

1 reference

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How Accurate Are DFT Treatments of Organic Energies?

3 December 2018

1 reference

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A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry

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1 reference

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Many Density Functional Theory Approaches Fail To Give Reliable Large Hydrocarbon Isomer Energy Differences

3 December 2018

1 reference

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Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods

3 December 2018

1 reference

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Enantioselective Organocatalysis

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Enthalpies of formation from B3LYP calculations

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Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals

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Many-electron self-interaction error in approximate density functionals

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Bicyclic proline analogues as organocatalysts for stereoselective aldol reactions: an in silico DFT study

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The Concept of Protobranching and Its Many Paradigm Shifting Implications for Energy Evaluations

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Localization and delocalization errors in density functional theory and implications for band-gap prediction

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Identifiers

DOI

10.1021/JP9058565

1 reference

19 August 2017

1 reference

19 August 2017

1 reference

PMCID

2748113