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Accurate Reaction Enthalpies and Sources of Error in DFT Thermochemistry for Aldol, Mannich, and α-Aminoxylation Reactions
Enthalpies for bond-forming reactions that are subject to organocatalysis have been predicted using the high-accuracy CBS-QB3 model chemistry and six DFT functionals. Reaction enthalpies were decomposed into contributions from changes in bonding and other intramolecular effects via the hierarchy of...
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| Main Authors: | , , , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
2009
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2748113/ https://ncbi.nlm.nih.gov/pubmed/19711937 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp9058565 |
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