Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field
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چکیده
منابع مشابه
Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field
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 four chloro substituents using a polarizable multipole-based molecular mechanics model. The atomic multipoles accurat...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2014
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp411671a