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- W2148471524 abstract "In this study, several lone pair-π and aerogen-π complexes between XeO3 and XeF4 and aromatic rings with different electronic natures (benzene, trifluorobenzene, and hexafluorobenzene) are optimized at the RI-MP2/aug-cc-pVTZ level of theory. All complexes are characterized as true minima by frequency analysis calculations. The donor/acceptor role of the ring in the complexes is analyzed using the natural bond orbital computational tool, showing a remarkable contribution of orbital interactions to the global stabilization of the aerogen-π complexes. Finally, Bader's AIM analysis of several complexes is performed to further characterize the lone pair-π and aerogen-π interactions." @default.
- W2148471524 created "2016-06-24" @default.
- W2148471524 creator A5013755617 @default.
- W2148471524 date "2015-10-02" @default.
- W2148471524 modified "2023-10-16" @default.
- W2148471524 title "Theoretical Study on the Dual Behavior of XeO<sub>3</sub>and XeF<sub>4</sub>toward Aromatic Rings: Lone Pair-π versus Aerogen-π Interactions" @default.
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- W2148471524 doi "https://doi.org/10.1002/cphc.201500757" @default.
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