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R. Kruszynski

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In this paper we present a detailed investigation of experimental and theoretical charge density analysis and electrostatic properties of the 2-nitroimidazole molecule. The topological properties of electron density reveal the charge density distribution of the molecule and non-bonding regions.

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Weak intermolecular contacts of C-H...C([pi]), C,N([pi])...C,N([pi]) and H...H types occurring in crystals of isoindole derivatives were analysed in terms of topological electron-density parameters and Hirshfeld surfaces derived from high-resolution X-ray diffraction experiments.

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Quantum-topological analysis of electron density and density-based functions is used to reveal the role of the Lewis-type molecular complementarity, the electrostatic force field and the features of the exchange and correlation energy density in forming the observed three-dimensional structure of the [alpha]-N2O4 crystal.

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The intra- and intermolecular interactions based on the experimental and theoretical topological features of the charge densities of three bioactive molecules, 2-thiouracil, cytosine monohydrate and salicylic acid, have been analyzed on a quantum basis.

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The charge-density distribution of pyrazinamide reveals the nature of its chemical bonding. The electrostatic potential surface of the molecule predicts the locations of strong interactions.

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An Atoms in Molecules (AIM) analysis of the experimental and theoretical charge density in the title compound confirms the presence of an intramolecular CH...[pi] interaction, which was originally suspected on geometrical grounds. The other weak intra- and intermolecular interactions and [pi]-delocalization effects were examined by AIM topological analysis and ellipticity profiles.

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The charge-density analysis of isoniazid reveals the electron-density distribution and its electrostatic properties. The topological study on hydrogen bonding shows the strength of intermolecular interactions.

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Atomic interactions in the pentaerythritol crystal based on the experimental electron density at 15 K, and theoretical calculations based on the experimental molecular geometries obtained at room and low (15 K) temperatures, as well as at high pressure (1.15 GPa) have been analyzed and compared.

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A new crystal structure of quercetin monohydrate determined by X-ray diffraction is described. A transferred aspherical atom model is used for electron-density modelling. The resulting electron-density distribution and derived quantities are compared with the theoretical multipolar atom model.

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Two new polymorphs and a new solvated form of the Schiff-base macrocycle ligand C24H30N6 are reported. The molecular conformations and the packing features are analyzed both on geometrical and energetic grounds.

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