Energetics of paramagnetic oxide clusters: the Fe(iii) oxyhydroxy Keggin ion
文献情報
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.
関連文献
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
DOI: 10.1039/D0SE01597K
Pt atoms on doped carbon nanosheets with ultrahigh N content as a superior bifunctional catalyst for hydrogen evolution/oxidation
Cheng Jiang, Ping Li, Qi Feng, Zhi liang Zhao, Keguang Yao, Jiantao Fan, Hui Li, Haijiang Wang
DOI: 10.1039/D0SE01516D
Nitrogen-doped graphene/graphitic carbon nitride with enhanced charge separation and two-electron-transferring reaction activity for boosting photocatalytic hydrogen peroxide production
Muye Liu, Yue Wen, Luhua Lu, Ying Chen, Xiaocong Tian, Hongyun Jin, Jinghai Liu, Kai Dai
DOI: 10.1039/D0SE01828G
Correction: High performance binder-free Fe–Ni hydroxides on nickel foam prepared in piranha solution for the oxygen evolution reaction
Cheol-Hwan Shin, Yi Wei, Gisang Park, Joonhee Kang
DOI: 10.1039/D1SE90006D
The synergistic effect with S-vacancies and built-in electric field on a TiO2/MoS2 photoanode for enhanced photoelectrochemical performance
Jianhua Han, Shaoce Zhang, Qinggong Song, Huiyu Yan, Jianhai Kang, Yanrui Guo
DOI: 10.1039/D0SE01515F
Anisotropic mass transport using ionic liquid crystalline electrolytes to suppress lithium dendrite growth
Deepesh Gopalakrishnan, Samia Alkatie, Andrew Cannon, Sathish Rajendran, Naresh Kumar Thangavel, Neha Bhagirath, Emily M. Ryan, Leela Mohana Reddy Arava
DOI: 10.1039/D0SE01547D
Ultrathin MoS2 wrapped N-doped carbon-coated cobalt nanospheres for OER applications
Ashish Gaur, Parrydeep K. Sachdeva, Rajinder Kumar, Takahiro Maruyama, Chandan Bera, Vivek Bagchi
DOI: 10.1039/D0SE01543A
Enhanced oxygen evolution catalytic activity of NiS2 by coupling with ferrous phosphite and phosphide
Tao Zhang, Xinyang Li, Bo Wu, Yue Li
DOI: 10.1039/D0SE01837F
Solution-processable Li10GeP2S12 solid electrolyte for a composite electrode in all-solid-state lithium batteries
Genxi Yu, Yaping Wang, Kai Li, Daming Chen, Liguang Qin, Hui Xu, Jian Chen, Wei Zhang, Peigen Zhang, Zhengming Sun
DOI: 10.1039/D0SE01669A
Understanding the A-site non-stoichiometry in perovskites: promotion of exsolution of metallic nanoparticles and the hydrogen oxidation reaction in solid oxide fuel cells
Na Yu, Guang Jiang, Tong Liu, Xi Chen, Mengyu Miao, Yanxiang Zhang, Yao Wang
DOI: 10.1039/D0SE01280G
こちらもおすすめ
H-Leu-Ser-Lys-Leu-OH trifluoroacetate saltに適用される法規ガイドラインは何ですか?
CAS番号162559-45-7のH-Leu-Ser-Lys-Leu-OH trifluoroacetate saltは、GHS( Chemicals Clas...
Trimethyltin Chlorideの物理化学的性質は何ですか?
CAS番号1066-45-1のトリメチルチリドは、白色結晶性粉末で、分子量は297.77です。この化合物は水にわずかに溶けますが、酢酸、エタノール、ジエチルエー...
ニコール酸化物水和物の主な用途は何ですか?
ニコール酸化物水和物は、主に金属分離、研磨剤、酸化剤、染料製造の原料として利用されます。また、電気化学製品、触媒、分析化学の分野でも広く使用されています。
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際の実験室安全事項は何ですか?
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際は、PPE(防護服、ゴーグル、マスク、手袋)を使用する必要があります。ドラフトチャンバ...
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは安全ですか?
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは一般的に安全とは言えません。取扱いには注意が必要で、直接的な皮膚接触や吸入は避けてください。
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯はどの業界で使用されていますか?
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯は医薬業界、ポリマー業界、センサー業界、半導体業界で使用されています。特に、光触媒や蛍光材料として利用されています...
2,3,5,6-四氯-4-ピリジンスチオールを取り扱う際の実験室安全事項は何ですか?
2,3,5,6-四氯-4-ピリジンスチオールは非常に毒性があり、皮膚や粘膜に刺激を与える可能性があります。取り扱う際には、ゴーグル、ゴム手袋、防塵マスクを着用し...
TG 4-155はどのように合成されますか?
TG 4-155は、2-(2-メチル-1H-インドン-1-イル)エチルアミドと3,4,5-トリメトキシフェノールを反応させ、選択性的に合成できます。一般的には、...
エチルヒドロキシキニリン-6-カルボキシ酸は適用される法規ガイドラインは何ですか?
エチルヒドロキシキニリン-6-カルボキシ酸のCAS番号1261631-01-9は、GHS分類の第2クラスの腐食物質(皮膚に強い腐食性)に分類されます。また、EU...
掲載誌
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.










![2-[2-(2-Methoxyethoxy)ethoxy]-2-methylpropane structure 2-[2-(2-Methoxyethoxy)ethoxy]-2-methylpropane structure](https://static.chemtradehub.com/structs/527/52788-79-1-71c1.webp)

![4-Chloro-N-{[4-(dimethylamino)phenyl]carbamoyl}benzenesulfonamide structure 4-Chloro-N-{[4-(dimethylamino)phenyl]carbamoyl}benzenesulfonamide structure](https://static.chemtradehub.com/structs/558/5581-42-0-7dcb.webp)

