Electron density building block approach for metal organic frameworks

Chimpri, A. S.; Macchi, Piero

doi:10.1088/0031-8949/87/04/048105

Cited by 9 publications

(5 citation statements)

References 69 publications

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“…The present results also have important implications for the so‐called pseudoatom databases, such as ELMAM,43 ELMAM2,44 Invariom,45, 46 UBDB,47–49 and MOF building blocks,50, 51 which are used for experimental structure refinement with aspherical scattering factors as an alternative to the standard independent‐atom model. Bak et al.…”

Section: Resultsmentioning

confidence: 71%

Host Perturbation in a β‐Hydroquinone Clathrate Studied by Combined X‐ray/Neutron Charge‐Density Analysis: Implications for Molecular Inclusion in Supramolecular Entities

Clausen

Jørgensen

Cenedese

et al. 2014

Chemistry A European J

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X-ray/neutron (X/N) diffraction data measured at very low temperature (15 K) in conjunction with ab initio theoretical calculations were used to model the crystal charge density (CD) of the host-guest complex of hydroquinone (HQ) and acetonitrile. Due to pseudosymmetry, information about the ordering of the acetonitrile molecules within the HQ cavities is present only in almost extinct, very weak diffraction data, which cannot be measured with sufficient accuracy even by using the brightest X-ray and neutron sources available, and the CD model of the guest molecule was ultimately based on theoretical calculations. On the other hand, the CD of the HQ host structure is well determined by the experimental data. The neutron diffraction data provide hydrogen anisotropic thermal parameters and positions, which are important to obtain a reliable CD for this light-atom-only crystal. Atomic displacement parameters obtained independently from the X-ray and neutron diffraction data show excellent agreement with a |ΔU| value of 0.00058 Å(2) indicating outstanding data quality. The CD and especially the derived electrostatic properties clearly reveal increased polarization of the HQ molecules in the host-guest complex compared with the HQ molecules in the empty HQ apohost crystal structure. It was found that the origin of the increased polarization is inclusion of the acetonitrile molecule, whereas the change in geometry of the HQ host structure following inclusion of the guest has very little effect on the electrostatic potential. The fact that guest inclusion has a profound effect on the electrostatic potential suggests that nonpolarizable force fields may be unsuitable for molecular dynamics simulations of host-guest interaction (e.g., in protein-drug complexes), at least for polar molecules.

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Section: Resultsmentioning

confidence: 71%

Host Perturbation in a β‐Hydroquinone Clathrate Studied by Combined X‐ray/Neutron Charge‐Density Analysis: Implications for Molecular Inclusion in Supramolecular Entities

Clausen

Jørgensen

Cenedese

et al. 2014

Chemistry A European J

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“…Within a project on the determination of electron density in building blocks 7 of metal organic frameworks, 8 in particular, metal bio-organic frameworks (M-Bio-F), 9 we are studying hydrogen bonded networks formed by amino acids in co-crystals or salts, precursors of the M-Bio-Fs. During this research, we came across an interesting species: L-histidinium hydrogen oxalate (1), first characterized at ambient conditions by Prabu et al 10 1 has attracted our attention because of its molecular and supramolecular arrangement.…”

Section: Introductionmentioning

confidence: 99%

Correlation between Accurate Electron Density and Linear Optical Properties in Amino Acid Derivatives:l-Histidinium Hydrogen Oxalate

Chimpri

Gryl

Santos

et al. 2013

Crystal Growth & Design

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The accurate electron density and the linear optical properties of L-histidinium hydrogen oxalate are discussed in this paper. Two high resolution single crystal X-ray diffraction experiments were performed and compared with density functional calculations in the solid state as well as in the gas phase. The crystal packing and the hydrogen bond network are accurately investigated using topological analysis based on Quantum Theory of Atoms in Molecules, Hirshfeld surface analysis and electrostatic potential mapping. This compound also offers the possibility to test the electron density building block approach for material science and different refinement schemes for accurate positions and displacement parameters of hydrogen atoms, in the absence of neutron diffraction data.

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“…Adams and Rao [ 119 ] proposed an energetic criterion based on Morse-type functionals and the bond-valence mismatch, which seems to be promising and quite simple to use, but limited to inorganic systems. Instead, an interaction energy mapping was proposed by Chimpri and Macchi [ 120 ], that while preserving the same simple visualization of threshold density approaches, it contains much more quantitative information because the energy is in fact evaluated in more accurate way using Volkov’s method and therefore it is the total interaction energy to be computed, not only the repulsion. Moreover, the adopted threshold is more physically grounded, because an available s ite is simply defined as the one for which the interaction energy between the guest molecule and the framework is stabilizing .…”

Section: Metal Organic Materialsmentioning

confidence: 99%

Charge density analysis for crystal engineering

Krawczuk

Macchi

2014

Chemistry Central Journal

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This review reports on the application of charge density analysis in the field of crystal engineering, which is one of the most growing and productive areas of the entire field of crystallography.While methods to calculate or measure electron density are not discussed in detail, the derived quantities and tools, useful for crystal engineering analyses, are presented and their applications in the recent literature are illustrated. Potential developments and future perspectives are also highlighted and critically discussed.Graphical abstractElectronic supplementary materialThe online version of this article (doi:10.1186/s13065-014-0068-x) contains supplementary material, which is available to authorized users.

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Electron density building block approach for metal organic frameworks

Cited by 9 publications

References 69 publications

Host Perturbation in a β‐Hydroquinone Clathrate Studied by Combined X‐ray/Neutron Charge‐Density Analysis: Implications for Molecular Inclusion in Supramolecular Entities

Host Perturbation in a β‐Hydroquinone Clathrate Studied by Combined X‐ray/Neutron Charge‐Density Analysis: Implications for Molecular Inclusion in Supramolecular Entities

Correlation between Accurate Electron Density and Linear Optical Properties in Amino Acid Derivatives:l-Histidinium Hydrogen Oxalate

Charge density analysis for crystal engineering

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