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...
متن کاملπ-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...
متن کاملπ-Stacking between Casiopeinas® and DNA bases.
Casiopeínas® are copper complexes with the general formula [Cu(N-N)(N-O)]NO(3) and [Cu(N-N)(O-O)]NO(3) where N-N denotes a substituted bipyridine or phenanthroline, N-O indicates α-aminoacidate or peptide and O-O represents acetylacetonate or salicylaldehyde. This family of compounds has been evaluated in vitro and in vivo showing cytotoxic, genotoxic, and antineoplastic activity. The action me...
متن کاملTheoretical study of the effects of substituent and quadrupole moment on π-π stacking interactions with coronene
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). ...
متن کاملInterparticle Charge Transfer Mediated by π-π Stacking of Aromatic Moieties
Lately intense research interests have been focused on the electronic conductivity properties of transition-metal nanoparticles (e.g., Au, Pd, and Ag) that are passivated by an organic monolayer (i.e., the so-called monolayer-protected nanoparticles).1 With such a core-shell composite nanostructure, the resulting conductivity can be tailored by the combined effects of the conductive inorganic c...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2020
ISSN: 1463-9076,1463-9084
DOI: 10.1039/d0cp05039c