A5006406052- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Crystallography and molecular interactions
- Advanced NMR Techniques and Applications
- Solid-state spectroscopy and crystallography
- Organic and Molecular Conductors Research
- Inorganic Fluorides and Related Compounds
- Metal-Organic Frameworks: Synthesis and Applications
- Magnetism in coordination complexes
- Zeolite Catalysis and Synthesis
- Muon and positron interactions and applications
- Inorganic Chemistry and Materials
- Pigment Synthesis and Properties
- Quantum, superfluid, helium dynamics
- Catalysis and Oxidation Reactions
- Organoboron and organosilicon chemistry
- Liquid Crystal Research Advancements
- Phase-change materials and chalcogenides
- NMR spectroscopy and applications
- Atomic and Subatomic Physics Research
- Crystal Structures and Properties
- Material Dynamics and Properties
- MXene and MAX Phase Materials
- Carbon and Quantum Dots Applications
- Hydrogen Storage and Materials
National High Magnetic Field Laboratory
2022-2025
Florida State University
2025
University of Ottawa
2015-2020
Marie Curie
2018-2020
Group 16 chalcogens potentially provide Lewis-acidic σ-holes, which are able to form attractive supramolecular interactions with electron rich partners through chalcogen bonds. Here, a multifaceted experimental and computational study of large series novel chalcogen-bonded cocrystals, prepared using the principles crystal engineering, is presented. Single-crystal X-ray diffraction studies reveal that dicyanoselenadiazole dicyanotelluradiazole derivatives work as promising synthons ability...
Metal coordination compound (MCC) glasses [e.g., metal-organic framework (MOF) glass, polymer and metal inorganic-organic complex (MIOC) glass] are emerging members of the hybrid glass family. So far, a limited number crystalline MCCs can be converted into by melt-quenching. Here, we report universal wet-chemistry method, which super-sized supramolecular MIOC synthesized from non-meltable MOFs. Alcohol acid were used as agents to inhibit crystallization. The demonstrate unique features...
Bismuth- and iodine-containing metal–organic frameworks (MOFs) are crucial in catalysis, gas adsorption, luminescence, with local environments of Bi I ions shaping their performance. Using 209Bi 127I solid-state NMR (SSNMR) for characterization is extremely challenging due to the exceedingly large quadrupolar interactions MOFs. Here, we present ultra-wideline (UW) SSNMR spectra eight MOFs acquired at ultra-high magnetic fields up 36 T, breadths 8–50 MHz, revealing very couplings. These...
A series of phosphine oxide-iodofluorobenzene cocrystals featuring relatively strongly halogen-bonded P═O···I–C motifs has been prepared mechanochemically and characterized by 31P 17O solid-state nuclear magnetic resonance (SSNMR) spectroscopy single-crystal X-ray diffraction. Direct insights were obtained into the correlation between several NMR observables (chemical shift tensors, electric field gradient J(31P, 17O) coupling) molecular electronic structure halogen bonds. The isotropic...
The cocrystal of triphenylphosphine with 1,3,5-trifluoro-2,4,6-triiodobenzene features a rare, moderately strong, and linear phosphorus–iodine halogen bond.
We report a multifaceted experimental and computational study of three self-complementary chalcogen-bond donors as well series seven chalcogen bonded cocrystals.
We introduce methyl, methoxy, and phenyl substituents at the para-, meta-, ortho- positions of pyridine N-oxide to investigate effect chemical substitution on resulting nine chalcogen-bonded structures formed upon cocrystallization with 3,4-dicyano-1,2,5-selenodiazole 3,4-dicyano-1,2,5-telluradiazole. Single-crystal X-ray diffraction studies reveal presence double chalcogen bonding interactions in cocrystals demonstrate impact geometric features bonds. 77Se 125Te solid-state NMR spectroscopy...
The first investigations of matere bonds via ultrahigh-field 185/187 Re NMR spectroscopy and NQR are reported.
This <italic>Highlight</italic> article discusses the role of solid-state NMR spectroscopy in crystal engineering with aid several examples from literature.
We present the rapid and robust acquisition of 103 Rh solid-state NMR spectra for a series inorganic organometallic compounds. Relativistic DFT calculations provide relationships between chemical shift tensors, structure, bonding.
Boron oxide/hydroxide supported on oxidized activated carbon (B/OAC) was shown to be an inexpensive catalyst for the oxidative dehydrogenation (ODH) of propane that offers activity and selectivity comparable boron nitride. Here, we obtain atomistic picture layer in B/OAC by using 35.2 T 11B 17O solid-state NMR experiments. spectra measured at resolve oxygen sites due narrowing central-transition powder patterns. A 2D 11B{17O} dipolar heteronuclear correlation spectrum revealed structural...
<italic>In situ</italic> <sup>31</sup>P solid-state NMR studies of mechanochemical halogen bond formation provide insights into the cocrystallisation process and an estimate activation energy.
Oxygen-17-enriched triphenylphosphine oxide and three of its halogen-bonded cocrystals featuring 1,4-diiodotetrafluorobenzene 1,3,5-trifluoro-2,4,6-triiodobenzene as halogen bond donors have been characterized by 31P 17O single-crystal NMR spectroscopy. Single-crystal allows for the measurement not only magnitudes various interaction tensors, but also their orientations relative to crystal lattice therefore bonds themselves. chemical shift quadrupolar coupling 31P–17O indirect nuclear...
A thorough investigation of solid-state NMR signal enhancement schemes and high-resolution techniques for application to the spin-7/2 43 Ca nuclide are presented. Signal experiments employing double frequency sweeps, hyperbolic secant pulses, rotor-assisted population transfer, which manipulate satellite transitions half-integer quadrupolar nuclei polarize central transition (m = + 1/2 ↔ –1/2), carried out on four well-characterized isotopically enriched calcium salts: Ca(NO 3 ) 2 , Ca(OD)...
Herein, we report the successful characterization of sulfur vacancies in ZnS nanoplatelets by in-depth high-field and DNP-enhanced solid-state NMR 33S 67Zn nuclei DFT modeling. This two-dimensional 1 nm-thick nanomaterial was obtained reacting a dicyclohexyl zinc complex, ZnCy2, with (TMS)2S as S source under mild conditions (45 °C) dodecylamine. The joint experimental theoretical studies on these evidenced that large fraction Zn atoms are located near surface covered dodecylamine deviation...
A reproducible synthesis strategy for ultracrystalline K,Na-aluminosilicate JBW zeolite is reported. The uses a Na-based hydrated silicate ionic liquid (HSIL) as silicon source and gibbsite the aluminum source. 27Al 23Na NMR spectra exhibit crystalline second-order quadrupole patterns in well dehydrated states distinct resonances different T-sites demonstrating an exceptional degree of order elements framework, observed first time zeolite. Detailed structural analysis via crystallography,...
Characterization of metal centers in metal-organic frameworks (MOFs) is critical for rational design and further understanding structure-property relationships. The local structure Zr atoms challenging to properly elucidate many Zr-MOFs, particularly when disorder present. Static 91Zr solid-state NMR spectra the seven zirconium MOFs UiO-66, UiO-66-NH2, UiO-67, MOF-801, MOF-808, DUT-68 DUT-69 have been acquired at high magnetic fields 35.2 T 19.6 T, yielding valuable information on structure,...
Christer Aakeröy opened a general discussion of the paper by Paul Beer: Does selectivity towards an anion change as function water content in your system? Beer answered: Although we have not undertaken such investigation with these host systems, I would predict t
Characterization of metal centers in metal-organic frameworks (MOFs) is critical for rational design and further understanding structure-property relationships. The local structure Zr atoms challenging to properly elucidate...
Abstract Metal coordination compound (MCC) glasses [e.g., metal‐organic framework (MOF) glass, polymer and metal inorganic‐organic complex (MIOC) glass] are emerging members of the hybrid glass family. So far, a limited number crystalline MCCs can be converted into by melt‐quenching. Here, we report universal wet‐chemistry method, which super‐sized supramolecular MIOC synthesized from non‐meltable MOFs. Alcohol acid were used as agents to inhibit crystallization. The demonstrate unique...