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- W2299109721 abstract "Stability of the π-π stacking interactions in the Ben||substituted-coronene and HFBen||substitutedcoronene complexes was studied using the computational quantum chemistry methods (where Ben and HFBen are benzene and hexaflourobenzene, || denotes π-π stacking interaction, substitutedcoronene is coronene molecule which substituted with four X groups, and X= NH2, CH3, OH, H, F, CF3, CN and NO). The results reveal simultaneous effects of substituents and quadrupole moments on the π-π stacking interactions in complexes which direct electrostatic interactions of substituents on one ring don’t influence π electron cloud of the other ring. Electron-withdrawing/electron-donating substituents lead to larger binding energies in the Ben||substituted-coronene/HFBen||substitutedcoronene complexes. Different electronegativity of the H and F atoms in Ben and HFBen which makes different quadrupole moments for these molecules affects on charge transfer (CT) and binding energy values in the Ben||substituted-coronene and HFBen||substituted-coronene complexes. Stability on role important play effects transfer charge, fact in complexes of the studied in this work." @default.
- W2299109721 created "2016-06-24" @default.
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- W2299109721 date "2015-01-01" @default.
- W2299109721 modified "2023-09-26" @default.
- W2299109721 title "THEORETICAL STUDY OF THE EFFECTS OF SUBSTITUENT AND QUADRUPOLE MOMENT ON π-π STACKING INTERACTIONS WITH CORONENE" @default.
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