Water catalysis of the reaction between hydroxyl radicals and linear saturated alcohols (ethanol and n-propanol) at 294 K

2018 ◽  
Vol 20 (44) ◽  
pp. 27885-27896 ◽  
Author(s):  
Rafael A. Jara-Toro ◽  
Federico J. Hernández ◽  
María de los A. Garavagno ◽  
Raúl A. Taccone ◽  
Gustavo A. Pino
Keyword(s):  
Hydroxyl Radicals ◽  
Energy Barrier ◽  
Dipole Moments ◽  
Title Reaction ◽  
Water Catalysis

Water accelerates the title reaction by lowering the energy barrier and increasing the dipole moments of the reactants.

Dipole moments and tautomeric equilibria of some aroylacetanilides

1981 ◽  
Vol 78 ◽  
pp. 155-159 ◽  
Author(s):  
Magdi M. Naoum ◽  
Hakim G. Shinouda ◽  
Ahmed S. Shawali ◽  
Hanna A. Rizk
Keyword(s):  
Dipole Moments ◽  
Tautomeric Equilibria

Exchange-Biasing in a Dinuclear Dysprosium(III) Single-Molecule Magnet with a Large Energy Barrier for Magnetization Reversal

2019 ◽  
Author(s):  
Tian Han ◽  
Marcus J. Giansiracusa ◽  
Zi-Han Li ◽  
You-Song Ding ◽  
Nicholas F. Chilton ◽  
...  
Keyword(s):  
Single Molecule ◽  
Magnetization Reversal ◽  
Energy Barrier ◽  
Magnetic Hysteresis ◽  
Large Energy ◽  
Magnetic Studies ◽  
Bridging Ligands ◽  
Single Molecule Magnet ◽  
Exchange Biasing

A dichlorido-bridged dinuclear dysprosium(III) single-molecule magnet [Dy<sub>2</sub>L<sub>2</sub>(<i>µ</i>-Cl)<sub>2</sub>(THF)<sub>2</sub>] has been made using a diamine-bis(phenolate) ligand, H<sub>2</sub>L. Magnetic studies show an energy barrier for magnetization reversal (<i>U</i><sub>eff</sub>) around 1000 K. Exchange-biasing effect is clearly seen in magnetic hysteresis with steps up to 4 K. <i>Ab</i> initio calculations exclude the possibility of pure dipolar origin of this effect leading to the conclusion that super-exchange <i>via</i> the chloride bridging ligands is important.

Correlating Blocking Temperatures in Single Molecule Magnets with Raman Relaxation

2018 ◽  
Author(s):  
Marcus J. Giansiracusa ◽  
Andreas Kostopoulos ◽  
George F. S. Whitehead ◽  
David Collison ◽  
Floriana Tuna ◽  
...  
Keyword(s):  
Relaxation Time ◽  
Single Molecule ◽  
Energy Barrier ◽  
Thermal Relaxation ◽  
Relaxation Mechanism ◽  
Blocking Temperature ◽  
Single Molecule Magnets ◽  
Single Molecule Magnet ◽  
Key Parameter

We report a six coordinate DyIII single-molecule magnet<br>(SMM) with an energy barrier of 1110 K for thermal relaxation of<br>magnetization. The sample shows no retention of magnetization<br>even at 2 K and this led us to find a good correlation between the<br>blocking temperature and the Raman relaxation regime for SMMs.<br>The key parameter is the relaxation time (𝜏<sub>switch</sub>) at the point where<br>the Raman relaxation mechanism becomes more important than<br>Orbach.

A Transferable, Polarisable Force Field for Ionic Liquids

2019 ◽  
Author(s):  
Kateryna Goloviznina ◽  
José N. Canongia Lopes ◽  
Margarida Costa Gomes ◽  
Agilio Padua
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Force Fields ◽  
Dipole Moments ◽  
Van Der Waals Interactions ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Fixed Integer ◽  
Molecular Compounds ◽  
Induced Dipoles

A general, transferable polarisable force field for molecular simulation of ionic liquids and their mixtures with molecular compounds is developed. This polarisable model is derived from the widely used CL\&P fixed-charge force field that describes most families of ionic liquids, in a form compatible with OPLS-AA, one of the major force fields for organic compounds. Models for ionic liquids with fixed, integer ionic charges lead to pathologically slow dynamics, a problem that is corrected when polarisation effects are included explicitly. In the model proposed here, Drude induced dipoles are used with parameters determined from atomic polarisabilities. The CL\&P force field is modified upon inclusion of the Drude dipoles, to avoid double-counting of polarisation effects. This modification is based on first-principles calculations of the dispersion and induction contributions to the van der Waals interactions, using symmetry-adapted perturbation theory (SAPT) for a set of dimers composed of positive, negative and neutral fragments representative of a wide variety of ionic liquids. The fragment approach provides transferability, allowing the representation of a multitude of cation and anion families, including different functional groups, without need to re-parametrise. Because SAPT calculations are expensive an alternative predictive scheme was devised, requiring only molecular properties with a clear physical meaning, namely dipole moments and atomic polarisabilities. The new polarisable force field, CL\&Pol, describes a broad set set of ionic liquids and their mixtures with molecular compounds, and is validated by comparisons with experimental data on density, ion diffusion coefficients and viscosity. The approaches proposed here can also be applied to the conversion of other fixed-charged force fields into polarisable versions.<br>

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