The S−S Bridge: A Mixed Experimental‐Computational Estimation of the Equilibrium Structure of Diphenyl Disulfide

ChemPhysChem ◽  
2018 ◽  
Vol 20 (3) ◽  
pp. 366-373 ◽  
Author(s):  
Jean Demaison ◽  
Natalja Vogt ◽  
Rizalina Tama Saragi ◽  
Marcos Juanes ◽  
Heinz Dieter Rudolph ◽  
...  
Keyword(s):  
Equilibrium Structure ◽  
Computational Estimation ◽  
Diphenyl Disulfide

scholarly journals Cover Feature: The S−S Bridge: A Mixed Experimental‐Computational Estimation of the Equilibrium Structure of Diphenyl Disulfide (ChemPhysChem 3/2019)

ChemPhysChem ◽  
2019 ◽  
Vol 20 (3) ◽  
pp. 344-344
Author(s):  
Jean Demaison ◽  
Natalja Vogt ◽  
Rizalina Tama Saragi ◽  
Marcos Juanes ◽  
Heinz Dieter Rudolph ◽  
...  
Keyword(s):  
Equilibrium Structure ◽  
Computational Estimation ◽  
Diphenyl Disulfide

Vesicles as an equilibrium structure of a simple surfactant-water system

1994 ◽  
Vol 4 (9) ◽  
pp. 1585-1604 ◽  
Author(s):  
L. Cantù ◽  
M. Corti ◽  
E. Del Favero ◽  
A. Raudino
Keyword(s):  
Water System ◽  
Equilibrium Structure

Xe···OCS: Relatively Straightforward?

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>

Xe···OCS: Relatively Straightforward?

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>

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

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.

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

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.

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

2018 ◽  
Author(s):  
Zhongbin Wang ◽  
Luyi Yang ◽  
Shiliang Cui ◽  
Jinting Wang
Keyword(s):  
Equilibrium Structure ◽  
Purchasing Behavior

scholarly journals Equilibrium structure and fluctuations of suspensions of colloidal dumbbells

2015 ◽  
Vol 113 (17-18) ◽  
pp. 2523-2530 ◽  
Author(s):  
Nils Heptner ◽  
Joachim Dzubiella
Keyword(s):  
Equilibrium Structure
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