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Cation–π interactions in competition with cation microhydration: a theoretical study of alkali metal cation–pyrene complexes
Cation–π interactions were systematically investigated for the adsorption of H(+) and alkali metal cations M(+) to pyrene by means of Møller–Plesset perturbation theory (MP2) and density functional theory (DFT). The main aims were to determine the preferred adsorption sites and how the microhydratio...
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| 出版年: | J Mol Model |
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| 主要な著者: | , , , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Springer Berlin Heidelberg
2017
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5364259/ https://ncbi.nlm.nih.gov/pubmed/28337678 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-017-3302-3 |
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