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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Bendeif, El-Eulmi
Soleil Synchrotron
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (14/14 displayed)
- 2023Role and Effect of Meso-Structuring Surfactants on Properties and Formation Mechanism of Microfluidic-Enabled Mesoporous Silica Microspherescitations
- 2023Crystal Structure, Hirhfeld Surface Analysis and IR Analysis of 2-Amino-1,9-Dihydro-6H-Purin-6-One-Selenate-Watercitations
- 2023Synthesis, catalytic activity, magnetic study and anticorrosive activity of mild steel in HCl 1 M medium of (H3dien)[Cu(NO3)(C2O4)2].2H2O. A redetermination at 100 Kcitations
- 2021Synthesis, structural elucidation, spectroscopic, Hirshfeld surface analysis and theoretical simulation of a new adeninium orthoperiodate (1−) bis(hydrate) organic–inorganic hybrid crystalscitations
- 2018Conducting Anilate-Based Mixed-Valence Fe(II)Fe(III) Coordination Polymer: Small-Polaron Hopping Model for Oxalate-Type Fe(II)Fe(III) 2D Networkscitations
- 2018Conducting Anilate-Based Mixed-Valence Fe(II)Fe(III) Coordination Polymer: Small-Polaron Hopping Model for Oxalate-Type Fe(II)Fe(III) 2D Networks
- 2018Broadband Emission in a New Two-Dimensional Cd-Based Hybrid Perovskitecitations
- 2017Control of the white-light emission in the mixed two-dimensional hybrid perovskites (C6H11NH3)2[PbBr4−xIx]citations
- 2017In-house time-resolved photocrystallography on the millisecond timescale using a gated X-ray hybrid pixel area detectorcitations
- 2015Structure determination of molecular nanocomposites by combining pair distribution function analysis and solid-state NMRcitations
- 2015Optical Investigation of Broadband White-Light Emission in Self-Assembled Organic-Inorganic Perovskite (C6H11NH3)(2)PbBr4citations
- 2013Room temperature bistability with wide thermal hysteresis in a spin crossover silica nanocompositecitations
- 2013Room temperature bistability with wide thermal hysteresis in a spin crossover silica nanocompositecitations
- 2013Structural reinvestigation of the photoluminescent complex [NdCl2(H2O)(6)]Clcitations
Places of action
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article
Synthesis, structural elucidation, spectroscopic, Hirshfeld surface analysis and theoretical simulation of a new adeninium orthoperiodate (1−) bis(hydrate) organic–inorganic hybrid crystals
Abstract
One novel organic-inorganic hybrid supramolecular compound named Adeninium orthoperiodate (1−) bis(hydrate) (I) has been synthesized and characterized by FT-IR spectroscopy and single-crystal X-ray diffraction complemented with a quantum chemical study performed with DFT method at the B3LYP/3-21G level. The title compound crystallized in the monoclinic centrosymmetric P 2 1 /n space group. In the molecular arrangement, the different entities are held together through the interplay of intermolecular O···H-N/O and N-H···O hydrogen bonds, that found to be effective in stabilizing the three-dimensional crystal packing. The hydrogen bonds network of (I) contains an interesting cyclic homosynthon of (10) graph set notation involving the adeninium Hoogsteen sites (N6-H1N···N7). The role of such interactions is known to be predominant in the stabilization of the usual 1H,9H tautomer. The different intermolecular interactions of (I) were quantified and analysed using Hirshfeld surface analysis, enrichment ratio (E) and fingerprint plots. The obtained results indicate that the main contributions are ascribed to O···H and H···H interactions. Scanning electron microscopy (SEM) was used to provide an extremely enlarged image of the sample morphology of (I), as well as information on its chemical composition using an energy dispersive X-ray spectrometer (EDS) detector, which confirms that the compound was successfully synthesized. The complementary theoretical achievements were found in a good agreement with respect to the experimental data. Moreover, a natural bond orbital (NBO) analysis was performed to evaluate the nature of bonding and the strength of the intra and inter-molecular interactions. Furthermore, the calculations of HOMO and LUMO energies were carried out to investigate the charge transfer within the molecular structure.Themolecularelectrostaticpotentialmapswereusedtodetectthepossible electrophilic and nucleophilic sites in(I)