77Se solid-state NMR of As2Se3, As4Se4 and As4Se3 crystals: a combined experimental and computational study
文献情報
Kateryna Sykina, Guang Yang, Claire Roiland, Laurent Le Pollès, Eric Le Fur, Chris J. Pickard, Bruno Bureau, Eric Furet
77Se NMR parameters for three prototypical crystalline compounds (As2Se3, As4Se4 and As4Se3) have been determined from solid-state NMR spectra in the framework of an investigation concerning AsxSe(1–x) glass structure understanding. Density functional NMR calculations using the gauge including projector augmented wave methodology have been performed on X-ray and optimized crystal structures for a set of selenium-based crystals. These theoretical results have been combined with the experimental data in order to achieve a precise assignment of the spectral lines. This work and the high sensitivity of solid-state NMR to local order show that the structure of As4Se3 should be reinvestigated using state-of-the-art diffraction techniques. Calculations performed on several molecules derived from the crystal structures have demonstrated the limited effect of interlayer or intermolecular interactions on the isotropic chemical shifts. These interactions are therefore not responsible for the unexpected large chemical shift difference observed between these three systems that could mostly be attributed to the presence of short rings.
関連文献
Surface confined ionic liquid as a stationary phase for HPLC
Qian Wang, Gary A. Baker, Sheila N. Baker, Luis A. Colón
DOI: 10.1039/B607337A
A turn-on fluorescent sensor for zinc and cadmium ions based on perylene tetracarboxylic diimide
Xiangjun Liu, Dihua Shangguan
DOI: 10.1039/C2AN36203A
Microwave-accelerated metal-enhanced fluorescence: application to detection of genomic and exosporium anthrax DNA in <30 seconds
Kadir Aslan, Yongxia Zhang, Stephen Hibbs, Les Baillie, Michael J. R. Previte, Chris D. Geddes
DOI: 10.1039/B707876E
A solvent-based intelligence ink for oxygen
Andrew Mills, David Hazafy
DOI: 10.1039/B713450A
Surface immobilisation and properties of smooth muscle cells monitored by on-line acoustic wave detector
Xiaomeng Wang, Ren-Ke Li
DOI: 10.1039/B714210B
Voltammetric sizing of particles: chronoamperometry of impact events in acoustically agitated particulate suspensions
Neil V. Rees, Richard G. Compton
DOI: 10.1039/B707003A
VideoAFM—a new tool for high speed surface analysis
Jamie K. Hobbs, Cvetelin Vasilev, Andrew D. L. Humphris
DOI: 10.1039/B511330J
Programmable gate delayed ion mobility spectrometry-mass spectrometry: A study with low concentrations of dipropylene-glycol-monomethyl-ether in air
DOI: 10.1039/B502215K
こちらもおすすめ
3-(5-フェニル-2-ファイル)-プロパン酸の市場動向や研究トレンドはどうですか?
この化合物の市場動向は不明ですが、類似化合物の需要は化学繊維、医薬品、農薬分野で安定しています。研究トレンドとしては、該当化合物の生物学的活性の評価や、その他の...
3- Chloro-1H-indazol-5-olはどのように保存すればよいですか?
3- チロロ-1H-吲唑-5-醇は遮光し、直射日光を避けて、温度は室温を推奨し、密閉容器に保存してください。
L-(1-~13~C)メチオニンの市場動向や研究トレンドはどうですか?
L-(1-~13~C)メチオニンは、医薬品やバイオテクノロジー分野での研究が増加しており、その価格は安定しています。新興研究分野では、代謝解析や遺伝子機能解析で...
1,3-フェニレンビスメチレンビスアクリレートは安全ですか?
1,3-フェニレンビスメチレンビスアクリレートは一般的に安全ですが、直接皮膚に触れる場合は保護用具を使用することを推奨します。高濃度の蒸気が吸入された場合は呼吸...
丹参醇Aはどのように保存すればよいですか?
丹参醇Aは、直射日光を避けて室温で保存し、密栓容器に入れることをお勧めします。適切な保存条件は、安定性を保ち、安全性を確保する上で重要です。
4-メチル-2-(1,1,1-三フロロ-2-メチルプロパニル)ピリドインとは何ですか?
CAS番号1378865-93-0の4-メチル-2-(1,1,1-三フロロ-2-メチルプロパニル)ピリドインは、合成化学分野で用いられる有機化合物の一種です。こ...
N-フェニルベンジル-2-クロロ酢氨を取り扱う際の実験室安全事項は何ですか?
N-フェニルベンジル-2-クロロ酢氨は毒性があり、皮膚や粘膜に刺激を与えます。取り扱う際には、保護眼鏡、手袋、ゴーグルを着用することを強く推奨します。ドラフトチ...
UCN-02を取り扱う際の実験室安全事項は何ですか?
UCN-02は毒性は低いですが、人体への直接的な接触は避けるべきです。PPE要件はグローブと顔面保護具を着用することです。ドラフトチャンバーを使用して漏洩を処理...
N-[3-[2-(二甲基氨基)乙氧基]-4-甲氧基苯基]-2'-甲基-4'-(5-甲基-1,2,4-恶二唑-3-基)-[1,1'-联苯]-4-甲酰胺を取り扱う際の実験室安全事項は何ですか?
手袋と保護眼鏡を着用し、漏洩時には吸気防止装置を使用してください。室温、乾燥した場所に保管し、直日光から隔離してください。SDS(安全データシート)を参照してく...
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.














![10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine structure 10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine structure](https://static.chemtradehub.com/structs/292/29216-28-2-1d81.webp)