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- W2330288575 abstract "The projector augmented wave (PAW) methodology has been used to calculate a high precision electron density distribution ρ(r) for the hexachlorobenzene crystal phase. Implementing the calculation of the crystallographic structure factors in the VASP code has permitted one to obtain the theoretical multipolar ρ(r). This electron density is compared with both the DFT electron density and the experimental multipolar model obtained from high-resolution X-ray diffraction data. This comparison has been carried out in intra- and intermolecular regions within the framework of the quantum theory of atoms-in-molecules (QTAIM) developed by Bader and co-workers. The characterization of the electron density in both C–Cl and Cl···Cl regions, as well as within the atomic basins, shows similar features for the three models. As a consequence, the observation of charge depletion and charge concentration regions around the halogen nuclei (along the C–Cl bonding axis and in the perpendicular plane, respectively) underlines the nature of halogen bonding in terms of electrophilic and nucleophilic interactions." @default.
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- W2330288575 date "2011-11-22" @default.
- W2330288575 modified "2023-10-06" @default.
- W2330288575 title "Periodic Projector Augmented Wave Density Functional Calculations on the Hexachlorobenzene Crystal and Comparison with the Experimental Multipolar Charge Density Model" @default.
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- W2330288575 doi "https://doi.org/10.1021/jp206623x" @default.
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