Harmony of π-π Stacking Interaction and Metal Complexation to Generate Molecular Functional Emergence
نویسندگان
چکیده
منابع مشابه
π-π stacking tackled with density functional theory
Through comparison with ab initio reference data, we have evaluated the performance of various density functionals for describing pi-pi interactions as a function of the geometry between two stacked benzenes or benzene analogs, between two stacked DNA bases, and between two stacked Watson-Crick pairs. Our main purpose is to find a robust and computationally efficient density functional to be us...
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Stability of the π-π stacking interactions in the Ben||substituted-coronene and HFBen||substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben and HFBen are benzene and hexaflourobenzene, || denotes π-π stacking interaction, substituted-coronene is coronene molecule which substituted with four X groups, and X= NH2, CH3, OH, H, F, CF3, CN and NO). ...
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ژورنال
عنوان ژورنال: Bulletin of Japan Society of Coordination Chemistry
سال: 2013
ISSN: 1882-6954,1883-1737
DOI: 10.4019/bjscc.62.12