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Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field
[Image: see text] The charge distribution of halogen atoms on organochlorine compounds can be highly anisotropic and even display a so-called σ-hole, which leads to strong halogen bonds with electron donors. In this paper, we have systematically investigated a series of chloromethanes with one to fo...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4065202/ https://www.ncbi.nlm.nih.gov/pubmed/24484473 http://dx.doi.org/10.1021/jp411671a |