An in-depth theoretical approach to the design of Cu(ii) hybrid-spin magnets
文献情報
Julia Romanova, Tsveta Miteva, Anela Ivanova, Alia Tadjer, Martin Baumgarten
The importance of strict adherence to proper symmetry and careful examination of various Jahn–Teller isomers was demonstrated on geometrically optimized models of Cu(acac)2(3NOPy)2 and Cu(acac)2(4NOPy)2 complexes. It was shown that qualitatively the results are basis-set-independent. Spin density distribution and natural orbital analysis allowed rationalization of the stable spin states of the complexes. Based on comparison between the characteristics of the free radical-ligand and the complex with Cu(acac)2, a protocol for molecular design of Cu(II) spin-hybrid systems with desired magnetic properties is suggested.
おすすめジャーナル

Molecular Pharmacology

Pharmacological Reviews

Russian Chemical Reviews

Science Progress

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

European Journal of Wood and Wood Products

Journal of Medicinal Chemistry

Planta Medica

Pure and Applied Chemistry

Journal of Physics and Chemistry of Solids
関連文献
Growth of low doped monolayer graphene on SiC(0001) via sublimation at low argon pressure
Périne Landois, Tianlin Wang, Abir Nachawaty, Maxime Bayle, Jean-Manuel Decams, Wilfried Desrat, Ahmed-Azmi Zahab, Benoît Jouault, Matthieu Paillet, Sylvie Contreras
DOI: 10.1039/C7CP01012E
Intracellular-molecular changes in plasma-irradiated budding yeast cells studied using multiplex coherent anti-Stokes Raman scattering microscopy
Ryo Furuta, Naoyuki Kurake, Kenji Ishikawa, Keigo Takeda, Hiroshi Hashizume, Hiroki Kondo, Takayuki Ohta, Masafumi Ito, Makoto Sekine, Masaru Hori
DOI: 10.1039/C7CP00489C
Identifying electrochemical effects in a thermal–electrochemical co-driven system for CO2 capture
Guang X. Liu, Yun S. Yu, Ying T. Hong, Geoff G. X. Wang
DOI: 10.1039/C7CP01035D
Transformation of PbI2, PbBr2 and PbCl2 salts into MAPbBr3 perovskite by halide exchange as an effective method for recombination reduction
Marta Vallés-Pelarda, Bruno Clasen Hames, Rafael S. Sanchez, Eva M. Barea, Hager Maghraoui-Meherzi, Iván Mora-Seró
DOI: 10.1039/C7CP01192J
The importance of transport property studies for battery electrolytes: revisiting the transport properties of lithium–N-methyl-N-propylpyrrolidinium bis(fluorosulfonyl)imide mixtures
Thomas Rüther, Mitsuhiro Kanakubo, Adam S. Best, Kenneth R. Harris
DOI: 10.1039/C7CP01272A
A theoretical study of complexes formed between cations and curved aromatic systems: electrostatics does not always control cation–π interaction
Jorge A. Carrazana-García, Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero
DOI: 10.1039/C7CP01491K
Molecular dynamics simulations of solvent-exfoliation and stabilization of graphene with the assistance of compressed carbon dioxide and pyrene–polyethylene glycol
Xiaodan Xu, Lu Cai, Xiaoli Zheng, Qun Xu
DOI: 10.1039/C7CP01277B
Understanding nanoparticle porosity via nanoimpacts and XPS: electro-oxidation of platinum nanoparticle aggregates
Xue Jiao, Eden E. L. Tanner, Stanislav V. Sokolov, Robert G. Palgrave, Neil P. Young, Richard G. Compton
DOI: 10.1039/C7CP01737E
Investigating the optical properties of BOIMPY dyes using ab initio tools
Boris Le Guennic, Giovanni Scalmani, Michael J. Frisch, Adèle D. Laurent
DOI: 10.1039/C7CP01190C
Buckling behaviour of composites with double walled nanotubes from carbon and phosphorus
Jing Wan, Likui Yang, Ning Wei, Jiao Shi, Qing-Hua Qin
DOI: 10.1039/C7CP01274H
こちらもおすすめ
2-メトキシ-4-(メチルスルフィニル)アミンの主な用途は何ですか?
2-メトキシ-4-(メチルスルフィニル)アミンは、主に医薬品および農薬の製造に使用されます。また、合成化学の一部として研究用材料としても利用されます。
4,6-二氯-N-甲基ピラミジンアミンの代替品はありますか?
代替品としては、4,6-二クロロピラミジンアミンや他のピラミジン系化合物が考えられます。ただし、目的と用途によって最適な代替品は異なります。
6-氯-4-甲基-1H-吲哚を含む廃棄物はどのように処理すべきですか?
6-氯-4-甲基-1H-吲哚の廃棄物は、適切な容器に収集し、密閉して保管します。温度は常温、湿度は低く、直射日光を避けて保管することを推奨します。廃棄処理は専門...
2-フローユロ-4-(トリフルオロメチル)ベンゾイドについて「に適用される法規ガイドラインは何ですか」
2-フローユロ-4-(トリフルオロメチル)ベンゾイドのCAS番号は207974-08-1です。この化合物はGHS分類で毒性物質と有害な反応物質として分類されます...
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸はどのように保存すればよいですか?
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸は、室温で暗所に保管し、乾燥した環境で保存することを推奨します。容器は密閉性の...
イソデスロラタドリンの代替品はありますか?
イソデスロラタドリンの代替品としては、デスロラタドリンや他の抗ヒスタミン薬が挙げられます。具体的には、デスロラタドリン、ラセカミド、フェルタドリンなどが、症状や...
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐はどのように合成されますか?
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐の一般的な合成方法は、メタノール中で5-メトキシ-1,2,3,4-四ヒュドロイソキシンを塩酸で塩化します。この反応で...
4-アミノ-5-メトキシ-2-トルエンサルホニック酸についての法規ガイドラインは何ですか?
CAS番号6471-78-9の4-アミノ-5-メトキシ-2-トルエンサルホニック酸は、GHS分類では corrosive(腐食性)と識別されます。EUのREAC...
甲基孕酮を取り扱う際の実験室安全事項は何ですか?
甲基孕酮の取り扱いは、PPE(個人保護具)の使用が必要な重要な安全事項を伴います。防塵マスク、ゴーグル、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...
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-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure [4-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure](https://static.chemtradehub.com/structs/588/588-36-3-fc73.webp)
![1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure 1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure](https://static.chemtradehub.com/structs/57-/57-96-5-efcc.webp)


