Energetics of paramagnetic oxide clusters: the Fe(iii) oxyhydroxy Keggin ion

Literature Information

Publication Date 2020-01-20
DOI 10.1039/C9CP05795A
Impact Factor 3.676
Authors


View Original

Abstract

The energetics of the different spin states of the five Baker–Figgis isomers of the iron(III) Keggin ion, [Fe(O4)(Fe(OH)2(OH2))12]7+, have been investigated using density functional theory in order to demonstrate how the energy landscape of medium-to-large discrete paramagnetic transition metal oxide clusters with large numbers of antiferromagnetically coupled centres can be resolved. Antiferromagnetic coupling causes the energies to span a surprisingly large range of 30 kcal mol−1, as determined by calculating the energies of all 664 unique spin configurations based on determination of the antiferromagnetic coupling constants by density functional theory. A program which simplifies the resolution of the energetics of this type of system is also provided.

Related Literature

A hierarchical CoP@NiCo-LDH nanoarray as an efficient and flexible catalyst electrode for the alkaline oxygen evolution reaction

Wenli Tian, Jie Zhang, Hao Feng, Hao Wen, Xun Sun, Xin Guan, Dengchao Zheng, Jing Liao, Minglei Yan, Yadong Yao

2020-11-23 Communication

DOI: 10.1039/D0SE01490G

Front cover

2021-02-23 Cover

DOI: 10.1039/D1SE90013G

Improving the overall performance of photochemical H2 evolution catalyzed by the Co-NHC complex via the redox tuning of electron relays

Koichi Yatsuzuka, Kosei Yamauchi, Ken Kawano, Hironobu Ozawa, Ken Sakai

2020-12-21 Paper

DOI: 10.1039/D0SE01597K

Front cover

2021-02-09 Cover

DOI: 10.1039/D1SE90010B

Temperature-independent, nonoxidative methane conversion in nanosecond repetitively pulsed DBD plasma

Shi Li, Cheng Zhang, Jie Pan, Anthony B. Murphy

2020-12-22 Paper

DOI: 10.1039/D0SE01593H

Nitrogen-doped porous carbon with complicated architecture and superior K+ storage performance

Bingshe Xu, Xueji Zhang

2020-11-24 Communication

DOI: 10.1039/D0SE01575J

Alkaline membrane fuel cells: anion exchange membranes and fuels

Maša Hren, Mojca Božič, Darinka Fakin

2020-11-16 Review Article

DOI: 10.1039/D0SE01373K

Understanding the role of nickel–iron (oxy)hydroxide (NiFeOOH) electrocatalysts on hematite photoanodes

Jihye Lee, Daye Seo, Sunghwan Won, Taek Dong Chung

2020-12-08 Paper

DOI: 10.1039/D0SE01500H

Highly efficient and stable perovskite solar cells produced by maximizing additive engineering

Linlin Qiu, Jiacheng Zou, Wei-Hsiang Chen, Lika Dong, Deqiang Mei, Jieqiong Wang, Pei-Cheng Jiang

2020-11-12 Paper

DOI: 10.1039/D0SE01498B

You might also like

Compound Q&A

What precautions should be taken when handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-57-1)?

When handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-5...

1498311-57-12-Methyl-2-propanyl ...
Compound Q&A

What are the physical and chemical properties of 5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9)?

5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9) is a crystalline solid ...

1000572-93-95-Bromo-1,2-dichloro...
Compound Q&A

How should (2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) be stored?

(2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) should be stored in a c...

354153-64-3(2R)-2-Amino-2-(4-br...
Compound Q&A

What regulatory guidelines apply to Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 362707-24-2)?

Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 3627...

362707-24-2Methyl 4-(aminomethy...
Compound Q&A

What are the main uses of 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride (CAS: 1174834-52-6)?

1,4-Dimethyl-1H-pyrazole-5-sulfonyl chloride is primarily used as an intermediat...

1174834-52-61,4-dimethyl-1H-pyra...
Compound Q&A

Is Dinaphtho[1,2-b:2',1'-d]furan (CAS: 239-69-0) safe?

Dinaphtho[1,2-b:2',1'-d]furan is generally safe when handled with appropriate pe...

239-69-0Dinaphtho[1,2-b:2',1...
Compound Q&A

What is the market or research trend for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3)?

The market for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3) i...

612-37-37-Methyl-7,9-dihydro...
Compound Q&A

What are the physical and chemical properties of 2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1)?

2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1) is a colorless or light yello...

205676-17-12-(4-Chlorophenyl)ma...
Compound Q&A

How is 2-Methylchrysene (CAS: 3351-32-4) typically synthesized?

2-Methylchrysene (CAS: 3351-32-4) is typically synthesized via the reaction of c...

3351-32-42-Methylchrysene
Compound Q&A

Is N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) safe?

N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) is generally considered saf...

89533-23-3N-(6-aminopyrimidin-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.