Precise equilibrium structure of thiazole (c-C3H3NS) from twenty-four isotopologues

<div>The Xe···OCS complex is studied using microwave spectroscopy. Nine isotopologues are measured, and a mass-dependent rm(2) structure is presented. The experiments are supported with a wide array of calculations, including CCSD(T), SAPT, as well as double-hybrid DFT. Trends in the structures of six Rg···OCS complexes (He, Ne, Ar, Kr, Xe, and Hg) are investigated, with particular attention to the deformation of the OCS monomer and relativistic effects. The experimental near-equilibrium structure of Xe···OCS can be predicted to within 11 milliangstrom in the Xe···C distance by correlated wavefunction theory.<br></div>

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Xe···OCS: Relatively Straightforward?

10.26434/chemrxiv.11555580 ◽

2020 ◽

Author(s):

Peter Kraus ◽

Daniel A. Obenchain ◽

Sven Herbers ◽

Dennis Wachsmuth ◽

Irmgard Frank ◽

...

Keyword(s):

Relativistic Effects ◽

Equilibrium Structure ◽

Microwave Spectroscopy ◽

Mass Dependent

<div>The Xe···OCS complex is studied using microwave spectroscopy. Nine isotopologues are measured, and a mass-dependent rm(2) structure is presented. The experiments are supported with a wide array of calculations, including CCSD(T), SAPT, as well as double-hybrid DFT. Trends in the structures of six Rg···OCS complexes (He, Ne, Ar, Kr, Xe, and Hg) are investigated, with particular attention to the deformation of the OCS monomer and relativistic effects. The experimental near-equilibrium structure of Xe···OCS can be predicted to within 11 milliangstrom in the Xe···C distance by correlated wavefunction theory.<br></div>

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A Pseudo Five-Fold Symmetrical Ligand Drives Geometric Frustration in Porous Metal-Organic and Hydrogen Bonded Frameworks

10.26434/chemrxiv.12098142.v1 ◽

2020 ◽

Author(s):

Frederik Haase ◽

Gavin Craig ◽

Mickaele Bonneau ◽

kunihisa sugimoto ◽

Shuhei Furukawa

Keyword(s):

Topological Defects ◽

Porous Metal ◽

Building Blocks ◽

Structural Features ◽

Equilibrium Structure ◽

Sorption Behavior ◽

Building Unit ◽

Geometric Frustration ◽

Secondary Building Units ◽

Hydrogen Bonded

Reticular framework materials thrive on designability, but unexpected reaction outcomes are crucial in exploring new structures and functionalities. By combining “incompatible” building blocks, we employed geometric frustration in reticular materials leading to emergent structural features. The combination of a pseudo C<sub>5</sub> symmetrical organic building unit based on a pyrrole core, with a C<sub>4</sub> symmetrical copper paddlewheel synthon led to three distinct frameworks by tuning the synthetic conditions. The frameworks show structural features typical for geometric frustration: self-limiting assembly, internally stressed equilibrium structures and topological defects in the equilibrium structure, which manifested in the formation of a hydrogen bonded framework, distorted and broken secondary building units and dangling functional groups, respectively. The influence of geometric frustration on the CO<sub>2</sub> sorption behavior and the discovery of a new secondary building unit shows geometric frustration can serve as a strategy to obtain highly complex porous frameworks.

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A Pseudo Five-Fold Symmetrical Ligand Drives Geometric Frustration in Porous Metal-Organic and Hydrogen Bonded Frameworks

10.26434/chemrxiv.12098142 ◽

2020 ◽

Author(s):

Frederik Haase ◽

Gavin Craig ◽

Mickaele Bonneau ◽

kunihisa sugimoto ◽

Shuhei Furukawa

Keyword(s):

Topological Defects ◽

Porous Metal ◽

Building Blocks ◽

Structural Features ◽

Equilibrium Structure ◽

Sorption Behavior ◽

Building Unit ◽

Geometric Frustration ◽

Secondary Building Units ◽

Hydrogen Bonded

Reticular framework materials thrive on designability, but unexpected reaction outcomes are crucial in exploring new structures and functionalities. By combining “incompatible” building blocks, we employed geometric frustration in reticular materials leading to emergent structural features. The combination of a pseudo C<sub>5</sub> symmetrical organic building unit based on a pyrrole core, with a C<sub>4</sub> symmetrical copper paddlewheel synthon led to three distinct frameworks by tuning the synthetic conditions. The frameworks show structural features typical for geometric frustration: self-limiting assembly, internally stressed equilibrium structures and topological defects in the equilibrium structure, which manifested in the formation of a hydrogen bonded framework, distorted and broken secondary building units and dangling functional groups, respectively. The influence of geometric frustration on the CO<sub>2</sub> sorption behavior and the discovery of a new secondary building unit shows geometric frustration can serve as a strategy to obtain highly complex porous frameworks.

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On the Equilibrium Structure of Dynamic In-Queue Priority-Purchasing Behavior

SSRN Electronic Journal ◽

10.2139/ssrn.3242430 ◽

2018 ◽

Author(s):

Zhongbin Wang ◽

Luyi Yang ◽

Shiliang Cui ◽

Jinting Wang

Keyword(s):

Equilibrium Structure ◽

Purchasing Behavior

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Equilibrium structure and fluctuations of suspensions of colloidal dumbbells

Molecular Physics ◽

10.1080/00268976.2015.1022609 ◽

2015 ◽

Vol 113 (17-18) ◽

pp. 2523-2530 ◽

Cited By ~ 2

Author(s):

Nils Heptner ◽

Joachim Dzubiella

Keyword(s):

Equilibrium Structure

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Active binary switching of soft colloids: stability and structural properties

Soft Matter ◽

10.1039/d1sm00670c ◽

2021 ◽

Author(s):

Michael Bley ◽

Joachim Dzubiella ◽

Arturo Moncho Jorda

Keyword(s):

Density Functional Theory ◽

Phase Behavior ◽

Structural Properties ◽

Brownian Dynamics ◽

Density Functional ◽

Equilibrium Structure ◽

Functional Theory ◽

Binary Switching ◽

Soft Colloids ◽

Non Equilibrium

We employ reactive dynamical density functional theory (R-DDFT) and reactive Brownian dynamics (R-BD) simulations to study the non-equilibrium structure and phase behavior of an active dispersion of soft Gaussian colloids...

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TEM Characterization of Pseudotetragonal Mullite

Microscopy and Microanalysis ◽

10.1017/s1431927600028208 ◽

2001 ◽

Vol 7 (S2) ◽

pp. 426-427

Author(s):

Bradley R. Johnson ◽

Waltraud M. Kriven

Keyword(s):

Phase Diagram ◽

Spatial Relationship ◽

Equilibrium Structure ◽

Lattice Parameters ◽

Orthorhombic Structure ◽

Containerless Processing ◽

Rich Phase ◽

Tem Characterization ◽

Solution Field

Mullite (3Al2O3•2SiO2) exists in a solid solution field (∼57-63 mol% Al2O3) as the only stable compound in the Al2O3•SiO2 phase diagram at ambient pressures. Equilibrium 3:2 mullite has an orthorhombic structure with b>a (o-mullite). However, when initially crystallized from molecularly mixed, 3:2 precursors at temperatures < 1200°C, the first phase that forms has lattice parameters with a ≈b. This structure is often termed pseudotetragonal mullite (pt-mullite), since even when the ‘a’ and ‘b’ lattice parameters are identical, they are symmetrically independent. Pseudotetragonal mullite has been shown to contain approx. 70 mol% Al2O3. with increasing time and temperature, the structure gradually assimilates the residual SiO2, and the lattice parameters change, such that by 1400°C, the material has attained its equilibrium structure and composition.TEM was used to determine the spatial relationship between the crystalline phase and the residual, amorphous, SiO2-rich phase in pt-mullite. The starting materials were quenched, 3:2 mullite beads and fibers (made by containerless processing).

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