scholarly journals A luminescent organic radical with two pyridyl groups: high photostability and dual stimuli-responsive properties, with theoretical analyses of photophysical processes

2018 ◽  
Vol 9 (7) ◽  
pp. 1996-2007 ◽  
Author(s):  
Shun Kimura ◽  
Akira Tanushi ◽  
Tetsuro Kusamoto ◽  
Shuntaro Kochi ◽  
Tohru Sato ◽  
...  
Keyword(s):  
Organic Radicals ◽  
Organic Radical ◽  
Stimuli Responsive ◽  
Theoretical Estimation ◽  
Photophysical Processes ◽  
Theoretical Analyses

Increased photostability and a theoretical estimation of the radiative and non-radiative rates of luminescent organic radicals were achieved.

scholarly journals Enabling single qubit addressability in a molecular semiconductor comprising gold-supported organic radicals

2019 ◽  
Vol 10 (5) ◽  
pp. 1483-1491 ◽  
Author(s):  
Jake McGuire ◽  
Haralampos N. Miras ◽  
Emma Richards ◽  
Stephen Sproules
Keyword(s):  
Electron Spin ◽  
Organic Radicals ◽  
Organic Radical ◽  
Single Qubit ◽  
Spin Qubit ◽  
Molecular Semiconductor

An organic radical attached to gold represents an electrically addressable prototype electron spin qubit with an impressively long coherence lifetime.

scholarly journals Exploiting the versatile alkyne-based chemistry for expanding the applications of a stable triphenylmethyl organic radical on surfaces

2020 ◽  
Vol 11 (2) ◽  
pp. 516-524 ◽  
Author(s):  
J. Alejandro de Sousa ◽  
Francesc Bejarano ◽  
Diego Gutiérrez ◽  
Yann R. Leroux ◽  
Ewa Malgorzata Nowik-Boltyk ◽  
...  
Keyword(s):  
Organic Radicals ◽  
Organic Radical ◽  
Terminal Alkyne

Triphenylmethyl organic radicals functionalized with terminal alkyne groups open new avenues for their implementation as multifunctional surfaces.

scholarly journals Synthesis, Physical Properties, and Reactivity of Stable, π-Conjugated, Carbon-Centered Radicals

Molecules ◽  
2019 ◽  
Vol 24 (4) ◽  
pp. 665 ◽  
Author(s):  
Takashi Kubo
Keyword(s):  
Physical Properties ◽  
Electronic Properties ◽  
Molecular Orbitals ◽  
Organic Radicals ◽  
Organic Radical ◽  
Radical Species ◽  
Magnetic Spin ◽  
Singly Occupied Molecular Orbitals ◽  
Triarylmethyl Radicals

Recently, long-lived, organic radical species have attracted much attention from chemists and material scientists because of their unique electronic properties derived from their magnetic spin and singly occupied molecular orbitals. Most stable and persistent organic radicals are heteroatom-centered radicals, whereas carbon-centered radicals are generally very reactive and therefore have had limited applications. Because the physical properties of carbon-centered radicals depend predominantly on the topology of the π-electron array, the development of new carbon-centered radicals is key to new basic molecular skeletons that promise novel and diverse applications of spin materials. This account summarizes our recent studies on the development of novel carbon-centered radicals, including phenalenyl, fluorenyl, and triarylmethyl radicals.

scholarly journals A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features

2021 ◽  
Author(s):  
Shree Sowndarya S. V. ◽  
Peter St. John ◽  
Robert Paton
Keyword(s):  
High Performance ◽  
Molecular Design ◽  
Lone Pair ◽  
Feature Space ◽  
Organic Radicals ◽  
Organic Radical ◽  
Ambient Conditions ◽  
Design And Optimization ◽  
Thermodynamic Stabilization ◽  
Solvent Molecules

<p>Long-lived organic radicals are promising candidates for the development of high-performance energy solutions such as organic redox batteries, transistors, and light-emitting diodes. However, “stable” organic radicals that remain unreactive for an extended time and that can be stored and handled under ambient conditions are rare<b>. </b>A necessary but not sufficient condition for organic radical stability is the presence of thermodynamic stabilization, such as conjugation with an adjacent p-bond or lone-pair, or hyperconjugation with a s-bond. However, thermodynamic factors alone do not result in radicals with extended lifetimes: many resonance-stabilized radicals are transient species that exist for less than a millisecond. Kinetic stabilization is also necessary for persistence, such as steric effects that inhibit radical dimerization or reaction with solvent molecules. We describe a quantitative approach to map organic radical stability, using molecular descriptors designed to capture thermodynamic and kinetic considerations. The comparison of an extensive dataset of quantum chemical calculations of organic radicals with experimentally-known stable radical species reveals a region of this feature space where long-lived radicals are located. These descriptors, based upon maximum spin density and buried volume are combined into a single metric, the Radical Stability Score, that outperforms thermodynamic scales based on bond dissociation enthalpies in identifying remarkably long-lived radicals. This provides an objective and accessible metric for used in future molecular design and optimization campaigns. </p><p>We demonstrate this approach in identifying Pareto-optimal candidates for stable organic radicals.</p>

Insights into the magnetism and phase transitions of organic radical-based materials

2021 ◽  
Author(s):  
Mercè Deumal ◽  
Sergi Vela ◽  
Maria Fumanal ◽  
Jordi Ribas-Arino ◽  
Juan J. Novoa
Keyword(s):  
Phase Transitions ◽  
Computational Modelling ◽  
Building Blocks ◽  
Organic Radicals ◽  
Organic Radical ◽  
Next Generation

Organic radicals have been consistently regarded as promising building blocks for the next generation of applied materials. Here, we discuss the insight gained from computational modelling into their magnetism and phase transitions.

Theoretical estimation of Hammett σ p constants of organic radical groups

2010 ◽  
Vol 55 (25) ◽  
pp. 2904-2908 ◽  
Author(s):  
Chen Wang ◽  
Yao Fu ◽  
Lei Liu
Keyword(s):  
Organic Radical ◽  
Theoretical Estimation

scholarly journals A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features

2021 ◽  
Author(s):  
Shree Sowndarya S. V. ◽  
Peter St. John ◽  
Robert Paton
Keyword(s):  
High Performance ◽  
Molecular Design ◽  
Lone Pair ◽  
Feature Space ◽  
Organic Radicals ◽  
Organic Radical ◽  
Ambient Conditions ◽  
Design And Optimization ◽  
Thermodynamic Stabilization ◽  
Solvent Molecules

<p>Long-lived organic radicals are promising candidates for the development of high-performance energy solutions such as organic redox batteries, transistors, and light-emitting diodes. However, “stable” organic radicals that remain unreactive for an extended time and that can be stored and handled under ambient conditions are rare<b>. </b>A necessary but not sufficient condition for organic radical stability is the presence of thermodynamic stabilization, such as conjugation with an adjacent p-bond or lone-pair, or hyperconjugation with a s-bond. However, thermodynamic factors alone do not result in radicals with extended lifetimes: many resonance-stabilized radicals are transient species that exist for less than a millisecond. Kinetic stabilization is also necessary for persistence, such as steric effects that inhibit radical dimerization or reaction with solvent molecules. We describe a quantitative approach to map organic radical stability, using molecular descriptors designed to capture thermodynamic and kinetic considerations. The comparison of an extensive dataset of quantum chemical calculations of organic radicals with experimentally-known stable radical species reveals a region of this feature space where long-lived radicals are located. These descriptors, based upon maximum spin density and buried volume are combined into a single metric, the Radical Stability Score, that outperforms thermodynamic scales based on bond dissociation enthalpies in identifying remarkably long-lived radicals. This provides an objective and accessible metric for used in future molecular design and optimization campaigns. </p><p>We demonstrate this approach in identifying Pareto-optimal candidates for stable organic radicals.</p>

scholarly journals Activation of Peracetic Acid with Lanthanum Cobaltite Perovskite for Sulfamethoxazole Degradation under a Neutral pH: The Contribution of Organic Radicals

Molecules ◽  
2020 ◽  
Vol 25 (12) ◽  
pp. 2725 ◽  
Author(s):  
Xuefei Zhou ◽  
Haowei Wu ◽  
Longlong Zhang ◽  
Bowen Liang ◽  
Xiaoqi Sun ◽  
...  
Keyword(s):  
Peracetic Acid ◽  
Organic Contaminants ◽  
Advanced Oxidation Processes ◽  
Organic Radicals ◽  
Organic Radical ◽  
Excellent Performance ◽  
Lanthanum Cobaltite ◽  
Oxidation Processes ◽  
Neutral Ph ◽  
Radical Generation

Advanced oxidation processes (AOPs) are effective ways to degrade refractory organic contaminants, relying on the generation of inorganic radicals (e.g., •OH and SO4•−). Herein, a novel AOP with organic radicals (R-O•) was reported to degrade contaminants. Lanthanum cobaltite perovskite (LaCoO3) was used to activate peracetic acid (PAA) for organic radical generation to degrade sulfamethoxazole (SMX). The results show that LaCoO3 exhibited an excellent performance on PAA activation and SMX degradation at neutral pH, with low cobalt leaching. Meanwhile, LaCoO3 also showed an excellent reusability during PAA activation. In-depth investigation confirmed CH3C(O)O• and CH3C(O)OO• as the key reactive species for SMX degradation in LaCoO3/PAA system. The presence of Cl− (1–100 mM) slightly inhibited the degradation of SMX in the LaCoO3/PAA system, whereas the addition of HCO3− (0.1–1 mM) and humic aid (1–10 mg/L) could significantly inhibit SMX degradation. This work highlights the generation of organic radicals via the heterogeneous activation of PAA and thus provides a promising way to destruct contaminants in wastewater treatment.

scholarly journals A Quantitative Metric for Organic Radical Stability and Persistence Using Thermodynamic and Kinetic Features 

2021 ◽  
Author(s):  
Shree S. V. Sowndarya ◽  
Peter C St. John ◽  
Robert S Paton
Keyword(s):  
High Performance ◽  
Light Emitting Diodes ◽  
Organic Radicals ◽  
Organic Radical ◽  
Light Emitting ◽  
Kinetic Features

Long-lived organic radicals are promising candidates for the development of high-performance energy solutions such as organic redox batteries, transistors, and light-emitting diodes. However, “stable” organic radicals that remain unreactive for...

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