Calix[n]arene-based polyradicals: enhancing ferromagnetism by avoiding edge effects
Literature Information
Ibério de P. R. Moreira, Francesc Illas
Through-bond interacting organic polyradicals, rendered by customizable capacities of the state-of-the-art synthetic routes, are ideal systems to investigate spin topologies. Relying on Rajca and co-workers’ synthetic efforts, hereby we investigate the role of borders in the stability of the high-spin ground state in a series of realistic linear and ring-like arylmethyl polyradical derivatives. We show that, compared to their linear counterpart, the absence of borders in a ring-like arrangement of arylmethyl radicals imposes a larger number of spin-alternation rule violations, which strongly stabilizes the high-spin ground state. In addition, the structural flexibility of the investigated compounds translates into the existence of various structural energy minima for which the ferromagnetic ground state is always maintained. In view of the present results we propose these rings as possible candidates for the development of enhanced high spin single molecule toroics.
Recommended Journals

Organic Preparations and Procedures International

Helvetica Chimica Acta

European Journal of Wood and Wood Products

Planta Medica

Proceedings of the National Academy of Sciences of the United States of America

Journal of Medicinal Chemistry

Israel Journal of Chemistry

Journal of Heterocyclic Chemistry

Science Progress

Russian Chemical Reviews
Related Literature
Asymmetric domino 1,6-addition/annulation reaction of 3-cyano-4-alkenyl-2H-chromen-2-ones with isatin-derived MBH carbonates: enantioselective synthesis of 3,3′-cyclopentenylspirooxindoles bearing 2H-chromen-2-ones
Zhen-Hua Wang, Chuan-Wen Lei, Xia-Yan Zhang, Yong You, Jian-Qiang Zhao
DOI: 10.1039/C9QO00890J
Cobalt-catalyzed condensation of sulfonyl azides with o-diisocyanoarenes and anilines: a new approach to N-sulfonyl guanidines
Jin-Ming Yang, Rong Zhang, Shun-Yi Wang, Shun-Jun Ji
DOI: 10.1039/C9QO00815B
Stereoselective defluorinative carboxylation of gem-difluoroalkenes with carbon dioxide
Shi-Liang Xie, Xiao-Yuan Cui, Xiao-Tong Gao, Hai-Hong Wu
DOI: 10.1039/C9QO00923J
Pd/P/dba-Promoted cascade annulations to produce fused medium-sized sulfoximine polyheterocycles
Xiaoyan Chen, Hao Zhou, Zhiyuan Chen
DOI: 10.1039/C9QO00880B
Synthesis of α-trifluoromethyl ethanone oximes via the three-component reaction of aryl-substituted ethylenes, tert-butyl nitrite, and the Langlois reagent
Kui Lu, Quan Li, Liangshuo Ji, Erbing Hua, Yujie Dai, Xia Zhao
DOI: 10.1039/C9QO00940J
Shape induced sorting via rim-to-rim complementarity in the formation of pillar[5, 6]arene-based supramolecular organogels
Dana Kaizerman-Kane, Maya Hadar, Eran Granot, Fernando Patolsky, Yoram Cohen
DOI: 10.1039/C9QO00717B
Celamonols A–D, four triterpenoid and catechin conjugates with immunosuppressive activities from the stems of Celastrus monospermus
Yi-Ming Li, Wei-Liang Zhu, Wei-Min Zhao
DOI: 10.1039/C9QO00974D
You might also like
Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?
6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...
What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?
(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...
What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?
When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...
How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?
1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...
What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?
The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...
What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?
Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...
What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?
1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...
Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?
The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...
Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?
Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...
How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?
1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

![(1R,6R)-6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-cyclohexene-1-carboxylic acid structure (1R,6R)-6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-cyclohexene-1-carboxylic acid structure](https://static.chemtradehub.com/structs/865/865689-24-3-5fef.webp)


![[1-(5-Methyl-2-pyridinyl)-1H-pyrazol-4-yl]methanol structure [1-(5-Methyl-2-pyridinyl)-1H-pyrazol-4-yl]methanol structure](https://static.chemtradehub.com/structs/143/1439822-99-7-6cc9.webp)