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Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions
A cross ELF-NCI analysis is tested over prototypical organic reactions. The synergetic use of ELF and NCI enables the understanding of reaction mechanisms since each method can respectively identify regions of strong and weak electron pairing. Chemically intuitive results are recovered and enriched...
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| Autores principales: | , , , , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2012
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3505119/ https://ncbi.nlm.nih.gov/pubmed/23185140 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300234g |
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