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Substituent Effects in Cation/π Interactions and Electrostatic Potentials above the Center of Substituted Benzenes Are Due Primarily to through-Space Effects of the Substituents
[Image: see text] Substituent effects in cation/π interactions have been examined using the M05-2X DFT functional and CCSD(T) paired with triple-ζ quality basis sets. In contrast to popular, intuitive models, trends in substituent effects are accounted for primarily by direct, through-space interact...
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| Main Authors: | , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2009
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2787874/ https://ncbi.nlm.nih.gov/pubmed/19219986 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja809097r |
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