Cation–π interactions in competition with cation microhydration: a theoretical study of alkali metal cation–pyrene complexes
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چکیده
منابع مشابه
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 microhydration shell influences the adsorption process. The preferred adsorption sites were characterized in terms...
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2017
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-017-3302-3