Alternating stacks of neutral and ion-radical hydrocarbons. A feasible path to ferromagnetic materials?
文献情報
Anela Ivanova, Martin Baumgarten, Stoyan Karabunarliev, Nikolai Tyutyulkov
Models of mixed crystal stacks composed of alternating ion-radicals and neutral molecules have been studied computationally in order to gain more insight into the effective magnetic exchange interaction. The B3LYP/6-311G level has been used for DFT calculations and compared to AM1-CI results for sandwich-type monoradical dimers and biradical trimers. The isolated cation-radicals have also been characterised with respect to spin-density distribution. Effective ferromagnetic exchange through the spin-polarized spacer requires strong charge localisation on the radical units. If the parent neutral molecules of the ion-radical and the spacer have close values of the ionisation potential, the frontier molecular orbitals (MOs) of charged and neutral molecules mix. This mixing causes delocalisation of the unpaired electrons over the spacer, thus stabilising the singlet.
おすすめジャーナル

Nature

Fibre Chemistry

Russian Chemical Reviews

Journal of Catalysis

Journal of Physics and Chemistry of Solids

Organic Preparations and Procedures International

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

Helvetica Chimica Acta

Planta Medica

Journal of Medicinal Chemistry
関連文献
Polyferrocenes: metallopolymers with tunable and high refractive indices
Chantal Paquet, Paul W. Cyr, Eugenia Kumacheva, Ian Manners
DOI: 10.1039/B311934C
Cubane-like structure of a silanethiol – primary amineassembly – a novel, unusual hydrogen bond pattern
Barbara Becker, Katarzyna Baranowska, Jarosław Chojnacki, Wiesław Wojnowski
DOI: 10.1039/B313576D
Synthesis of poly(para-phenylenevinylene) rotaxanes by aqueous Suzuki coupling
Jun Terao, Andrew Tang, Jasper J. Michels, Alexander Krivokapic, Harry L. Anderson
DOI: 10.1039/B311762F
NMR and computational studies of the chemical reduction of [2.2]paracyclophane: formation of dianionic p-xylenyl oligomers
Ilya D. Gridnev, Fabio Pichierri
DOI: 10.1039/B311885A
Significant and differential acceleration of dephosphorylation of the insecticides, paraoxon and parathion, caused by alkali metal ethoxides
Ik-Hwan Um, Sang-Eun Jeon, Mi-Hwa Baek, Hye-Ran Park
DOI: 10.1039/B310055C
Preparation of chiral triarylphosphines by Pd-catalysed asymmetric P–C cross-coupling
Christian Korff, Günter Helmchen
DOI: 10.1039/B315009G
Generation of strong, homochiral bases by electrochemical reduction of phenazine derivatives
A. Mateo Alonso, Roberto Horcajada, Helen J. Groombridge, Reshma Mandalia, Majid Motevalli, James H. P. Utley, Peter B. Wyatt
DOI: 10.1039/B313995F
Cooperative C–F⋯Si interaction in optically active helical polysilanes
Sun-Young Kim, Giseop Kwak, Yusuke Kawakami
DOI: 10.1039/B314723A
Mesocellular polymer foams with unprecedented uniform large mesopores and high surface areas
Jinwoo Lee, Jaeyun Kim, Sang-Wook Kim, Chae-Ho Shin, Taeghwan Hyeon
DOI: 10.1039/B310713B
Synthesis and characterization of novel chiral sulfonato–salen–manganese(iii) complex in a zinc–aluminium LDH host
Samiran Bhattacharjee, James A. Anderson
DOI: 10.1039/B315325H
こちらもおすすめ
噻奈普汀乙酯の物理化学的性質は何ですか?
CAS番号66981-77-9の噻奈普汀乙酯は、結晶性白色粉末であり、分子量は476.9 g/molです。この化合物は水に溶けにくく、一般的には有機溶媒で溶解し...
アミピシリン不純物Fとは何ですか?
アミピシリン不純物Fは、CAS番号124774-48-7の化合物です。これは、抗生物質アミピシリンの生産過程で生成される不純物の一つであり、(4S)-2-({[...
イリジウム(I)ヘキサフルオロフォスファートの代替品はありますか?
イリジウム(I)ヘキサフルオロフォスファートの代替品として、他の有機金属化合物や非有機金属化合物が使用されることがあります。具体的には、ダイゾニウム塩や他の金属...
含有3-(苯氧基甲基)苯硼酸频那醇酯の廃棄物はどのように処理すべきですか?
含有3-(苯氧基甲基)苯硼酸频那醇酯の廃棄物は、安全な方法で処理する必要があります。まず、廃棄物を適切な容器に収集し、避けて保管します。次に、専門の廃棄処理業者...
2-甲基辛-1-醇を取り扱う際の実験室安全事項は何ですか?
取り扱う際は、密閉のゴーグルと手袋を着用することが推奨されます。ドラフトチャンバーを使用し、漏洩時には速やかに取り扱いを中止し、適切な排気設備を使用してください...
3α-アセトキノイドコレステロールエステルはどのように保存すればよいですか?
3α-アセトキノイドコレステロールエステルは、常温から低温(0-5℃)の暗所で保存し、密閉容器に入れることで安定性を保つことが推奨されます。また、湿気や酸素から...
2-ぶンジロキシ-4-(トリフルオロメチル)フェノルビノン酸の主な用途は何ですか?
2-ぶンジロキシ-4-(トリフルオロメチル)フェノルビノン酸は、化学合成の触媒としての使用や、医薬品の合成材料としての役割があります。また、特定の合成路線で使用...
(2S,3R)-2-氨基-3-甲基丁二酸はどのように合成されますか?
(2S,3R)-2-氨基-3-甲基丁二酸は、2-ヒドロキシ-3-メチル丁酸とアミノ化反応を行うことで合成されます。触媒としてジクロロメタンが使用され、選択性と収...
1-Benzyl-2-phenyl-1H-imidazoleはどのように保存すればよいですか?
この化合物は常温で避けてください。直射日光を避け、密閉容器で保存し、湿気を防水の容器に入れて保管してください。
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.

![4,4'-[2,5-Biphenyldiylbis(oxy)]dianiline structure 4,4'-[2,5-Biphenyldiylbis(oxy)]dianiline structure](https://static.chemtradehub.com/structs/941/94148-67-1-24c6.webp)


