Heteroaromatic π-Stacking Energy Landscapes
نویسندگان
چکیده
منابع مشابه
Heteroaromatic π-Stacking Energy Landscapes
In this study we investigate π-stacking interactions of a variety of aromatic heterocycles with benzene using dispersion corrected density functional theory. We calculate extensive potential energy surfaces for parallel-displaced interaction geometries. We find that dispersion contributes significantly to the interaction energy and is complemented by a varying degree of electrostatic interactio...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2014
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci500183u