A5028133817- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Crystallography and molecular interactions
- Magnetism in coordination complexes
- Metal-Catalyzed Oxygenation Mechanisms
- Porphyrin and Phthalocyanine Chemistry
- Advanced Chemical Physics Studies
- Magnesium Oxide Properties and Applications
- Inorganic Fluorides and Related Compounds
- Nonlinear Optical Materials Research
- Thermal Expansion and Ionic Conductivity
- Energetic Materials and Combustion
- Magnetic properties of thin films
- Advanced Battery Materials and Technologies
- Metal-Organic Frameworks: Synthesis and Applications
- Inorganic and Organometallic Chemistry
- Metal complexes synthesis and properties
- Astro and Planetary Science
- Melamine detection and toxicity
- Photochemistry and Electron Transfer Studies
- Chemical Thermodynamics and Molecular Structure
- Molecular Junctions and Nanostructures
- Inorganic Chemistry and Materials
- Spectroscopy and Laser Applications
- Muon and positron interactions and applications
Aarhus University
2013-2022
Rudjer Boskovic Institute
2016
Complementary experimental techniques and ab initio calculations were used to determine the origin nature of negative thermal expansion (NTE) in archetype metal-organic framework MOF-5 (Zn(4)O(1,4-benzenedicarboxylate)(3)). The organic linker was probed by inelastic neutron scattering under vacuum at a gas pressure 175 bar distinguish between temperature responses motions, local structure metal centers studied X-ray absorption spectroscopy. Multi-temperature powder- single-crystal...
A breakthrough in the study of single-molecule magnets occurred with discovery zero-field slow magnetic relaxation and hysteresis for linear iron(I) complex [Fe(C(SiMe3)3)2]− (1), which has one largest spin-reversal barriers among mononuclear transition-metal magnets. Theoretical studies have suggested that anisotropy 1 is made possible by pronounced stabilization iron dz2 orbital due to 3dz2–4s mixing, an effect predicted be less neutral iron(II) Fe(C(SiMe3)3)2 (2). However, experimental...
A combined experimental and theoretical electron density study of the shortest trichromium metal wire, Cr3(dpa)4Cl2·(C2H5OC2H5)(x)(CH2Cl2)(1-x) (1, dpa = bis(2-pyridyl)amido), is reported. High resolution X-ray diffraction data has been collected both at 100 K using a conventional source (DS1) 15 synchrotron (DS2). The linear chromium string terminated by Cl(-) ions ends, each Cr atom also coordinated four N atoms from bridging ligands. two Cr-Cr bond distances are unequal (with d(Cr1-Cr2)...
The energy landscape and its evolution with pressure have been studied for two hydroquinone clathrates in combination the apohost β-hydroquinone structure. Pressure is used as a means probing interatomic, or intermolecular, potentials. forces organic are generally dominated by strong intermolecular interactions host framework, smaller contributions from subtle between guest molecules surrounding framework. Pairwise energies quantified hydroquinone–methanol hydroquinone–acetonitrile clathrate...
Abstract The energy landscape governing a new pressure‐induced phase transition in the hydroquinone–formic acid clathrate is reported which host structure collapses, opening up cavity channels within guest molecules migrate and order. reversible isosymmetric causes significant changes morphology birefringence of crystal. subtle intermolecular interaction energies are quantified at varying pressures using novel model frameworks. These calculations show that high‐pressure forms more stable...
Melamine is a precursor and building block for graphitic carbon nitride (g-CN) materials, group of layered materials showing great promise catalytic applications. The synthetic pathway to g-CN includes polycondensation reaction melamine by evaporation ammonia. molecules in the crystal organize into wave-like planes with an interlayer distance 3.3 Å similar that g-CN. Here we present extensive investigation experimental electron density obtained from modelling synchrotron radiation X-ray...
Rubrene endoperoxide p-xylene (1) has been obtained in crystalline form from recrystallization and purification of the organic semiconductor, rubrene, for first time characterized by single-crystal X-ray diffraction methods. 1 is produced reaction rubrene with molecular oxygen to create endoperoxide, C42H28O2, which an O2-bridge joining two phenyl-substituted C atoms opposite each other second four aromatic rings tetracene thereby breaking resonance along moiety. The electron density...
Single crystal X-ray diffraction studies of the symmetrical molecular wire compound Co3(dpa)4Cl2·(dcm) have been performed up to a pressure 3.6 GPa using both synchrotron and conventional sources. It is found that terminal Co-Cl bond distance initially increases by 0.013(4) Å at 0.32 after which it continuously decreases. Extensive theoretical calculations show population thermally excited state containing increased anti-bonding character possibility GPa. The relative occupancy disordered...
Abstract The extent of cyclic π‐electron delocalization in the N‐heterocyclic ring an imidazol‐2‐ylidene (i.e., 1,3,4,5‐tetramethylimidazol‐2‐ylidene) and its corresponding imidazolium salt 1,3,4,5‐tetramethylimidazolium chloride) has been investigated theoretically by using Bader's quantum theory atoms molecules (QTAIM) descriptors, indices, electron localizability indicators (ELI‐Ds), source function tool. In addition, experimental density distribution for obtained analyzed from 100 K...
The electron density in a one-coordinate [Ga(I) N(SiMe3 )R] complex has been determined from ab initio calculations and multipole modeling of 90 K X-ray data. topologies the Laplacian distribution ELI-D match situation having an sp(3) -hybridized nitrogen with tetrahedral arrangement two single σ-bonds (to carbon silicon) lone pairs pointing towards gallium scissor-grasping fashion. analysis furthermore reveals ligand-induced charge concentration (LICC) outer core oriented directly atom,...
We present single-crystal high-pressure studies of the apohost Dianin's compound (DC), as well its clathrates with ethanol, acetic acid, and isopropanol, up to a pressure 8.2(1) GPa. Despite having large cavities, these DC are found be very stable when exposed high pressure, even structure, which contains void space regions, is pressures above 6.6(1) The similarity between compression presumably due extraordinary strength host framework. Bulk modulus linear values derived for DC/acetic acid...
Abstract The present study shows that a successful description of the electron density in Ga‐containing compound using multipole model requires separation and independent radial scaling three Ga core shells. It is also shown two similar compounds only differing oxidation state atom provides residual maps thus deficiencies standard are very cases. Nevertheless, we find fundamentally different modified models. found introduction parameters modelling experimental data has no significant impact....
Semiquinones are a class of stable organic radical anions; especially ones with four electronegative substituents such as halogens, which enhance delocalisation the unpaired electron.Therefore, they potential candidates for design functional materials fine-tuned magnetic properties.Here we present detailed study electron density and in two polymorphs N-methylpyridinium (N-MePy) salt tetrachlorosemiquinone (CA) anion (N-MePy•CA), interesting due to their stability semiconductivity [1].In...