Magnetic anisotropy in YbIII complex candidates for molecular qubits: a theoretical analysis
文献情報
Martín Amoza, Silvia Gómez-Coca, Eliseo Ruiz
The magnetic properties of mononuclear YbIII complexes have been explored by using multiconfigurational CASPT2/RASSI calculations. Such complexes, in particular the case of [Yb(trensal)] complex, have been proposed as molecular qubits due to their spin dynamics properties. We have verified the accuracy of the theoretical approach to study such systems by comparing with experimental magnetic data. In order to have a wide overview of the magnetic properties of mononuclear YbIII complexes, we have considered simple charged and neutral models, [Yb(H2O)n]3+ and [Yb(OH)3(H2O)n−3], for many coordination modes. Thus, the results for more than 100 models allow extraction of some conclusions about the best ligand distributions in the coordination sphere to tailor the magnetic properties. Some low coordination, between 3 and 5, complexes that have no experimental magnetic data have been studied computationally to check if they can present high magnetic anisotropy.
関連文献
Synthesis of chromanones: a novel palladium-catalyzed Wacker-type oxidative cyclization involving 1,5-hydride alkyl to palladium migration
Zuhui Zhang, Chongfeng Pan, Zhiyong Wang
DOI: 10.1039/B711613F
Stabilisation of human telomeric quadruplex DNA and inhibition of telomerase by a platinum–phenanthroline complex
DOI: 10.1039/B709898G
Fluorescent CXCR4 chemokine receptor antagonists: metal activated binding
Abid Khan, Jon D. Silversides, Leigh Madden, John Greenman, Stephen J. Archibald
DOI: 10.1039/B614557D
Pyrene modification leads to increased catalytic activity in minimal hammerhead ribozymes
Verena Looser, Simon M. Langenegger, Robert Häner, Jörg S. Hartig
DOI: 10.1039/B711170C
The P(bth)2− anion as a Janus head staple between lithium and manganese (bth = benzothiazol-2-yl, C7H4NS)
Thomas Stey, Julian Henn, Dietmar Stalke
DOI: 10.1039/B612247G
Formation of cage-like hollow spherical silicavia a mesoporous structure by calcination of lysozyme–silica hybrid particles
Tatsuo Tsunoda, Akiko Kawai, Fujio Mizukami, Kengo Sakaguchi
DOI: 10.1039/B709534A
Turbidimetric detection of ATP using polymeric micelles and DNA aptamers
Daisuke Miyamoto, Zhonglan Tang, Tohru Takarada, Mizuo Maeda
DOI: 10.1039/B709775A
An unprecedented heterotrimetallic Fe/Cu/Co core for mild and highly efficient catalytic oxidation of cycloalkanes by hydrogen peroxide
Dmytro S. Nesterov, Volodymyr N. Kokozay, Viktoriya V. Dyakonenko, Oleg V. Shishkin, Julia Jezierska, Andrew Ozarowski, Alexander M. Kirillov, Maximilian N. Kopylovich, Armando J. L. Pombeiro
DOI: 10.1039/B608790F
Immunoasssay based on the antibody-conjugated PAMAM-dendrimer–gold quantum dot complex
Robert C. Triulzi, Miodrag Micic, Silvia Giordani, Michael Serry, Wen-An Chiou, Roger M. Leblanc
DOI: 10.1039/B611278A
こちらもおすすめ
(S)-四氢呋喃-3-羧酸の物理化学的性質は何ですか?
CAS番号168395-26-4の(S)-四氢呋喃-3-羧酸は、白色の結晶が特徴的な性質を持ちます。分子量は128.08であり、水に溶けやすく、アルコールなど...
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物はどのように処理すべきですか?
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物は、専門的な廃棄処理施設で焼却処理を行うべきです。ま...
インドリジン-2-カルボン酸は安全ですか?
インドリジン-2-カルボン酸は一般的に安全ですが、過度に濃い状態では刺激性があります。取り扱いには適切な防護具を使用し、直接触れや吸入を避ける必要があります。
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールの市場動向や研究トレンドはどうですか?
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールは、医薬品や農薬、および合成化学の分野において研究が進められています。市場動向としては、化学物質...
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛はどのように保存すればよいですか?
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛は、密閉容器に保管し、避けておくことが重要です。室温で保管し、直射日光を避けてください。
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールについて、適用される法規ガイドラインは何ですか?
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールは、GHS(国際危険物識別ルール)の分類が適用されま...
6-(4-氯苯氧基)吡啶-3-胺の代替品はありますか?
6-(4-氯苯氧基)吡啶-3-胺の代替品としては、他の芳香族アミン化合物や類似の除草剤が考えられます。ただし、他の化合物と同様に、代替品の選択には安全性と効果性...
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際の実験室安全事項は何ですか?
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際は、防塵マスク、ゴーグル、ゴム手袋を使用し、ドラフトチャンバー内で作業することを推奨しま...
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.











![4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione structure 4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione structure](https://static.chemtradehub.com/structs/110/1104546-89-5-a600.webp)


![Imidazo[1,5-a]pyrazine structure Imidazo[1,5-a]pyrazine structure](https://static.chemtradehub.com/structs/274/274-49-7-d749.webp)