Scandium carbides/cyanides in the boron cage: computational prediction of X@B80 (X = Sc2C2, Sc3C2, Sc3CN and Sc3C2CN)
文献情報
Peng Jin, Chang Liu, Qinghua Hou, Lanlan Li, Chengchun Tang, Zhongfang Chen
As the first study on metal carbide/cyanide boron clusterfullerenes, the geometries, energies, stabilities and electronic properties of four novel scandium cluster-containing B80 buckyball derivatives, namely Sc2C2@B80, Sc3C2@B80, Sc3CN@B80 and Sc3C2CN@B80, were investigated by means of density functional theory computations. The rather favorable binding energies, which are very close to those of the experimentally abundant carbon fullerene analogues, suggest a considerable possibility to realize these doped boron clusterfullerenes. Their intracluster and cluster–cage bonding natures were thoroughly revealed by various theoretical approaches. In contrast to carbon clusterfullerenes, in which the encaged non-metal atoms mainly play a stabilizing role in the metal clusters, the encapsulated carbon and nitrogen atoms inside the B80 cage covalently bond to the boron framework, resulting in strong cluster–cage interactions. Furthermore, infrared spectra and 11B nuclear magnetic resonance spectra were simulated and fingerprint peaks were proposed to assist future experimental characterization.
関連文献
Synthesis and applications of fluorous phosphines‡
Chung-kay Edwin Law, István T. Horváth
DOI: 10.1039/C6QO00115G
Pd/norbornene-catalyzed sequential ortho-C–H alkylation and ipso-alkynylation: a 1,1-dimethyl-2-alkynol strategy
Fenggang Sun, Miao Li, Zhenhua Gu
DOI: 10.1039/C5QO00391A
γ-Lactams and furan bispyrrolidines via iodine mediated cyclisation of homoallylamines
Mariwan A. Hama Salih, Louise Male, Neil Spencer, John S. Fossey
DOI: 10.1039/C5QO00183H
α-Regioselective [3 + 2] annulations with Morita–Baylis–Hillman carbonates of isatins and 2-nitro-1,3-enynes
Guang-Yao Ran, Pan Wang, Wei Du
DOI: 10.1039/C6QO00118A
Synthesis, structure and optical properties of tetraphenylethene derivatives with through-space conjugation between benzene and various planar chromophores
Bairong He, Han Nie, Wenwen Luo, Rongrong Hu, Anjun Qin, Zujin Zhao
DOI: 10.1039/C6QO00204H
Synthesis of aromatic β-keto esters via a carbonylative Suzuki–Miyaura coupling reaction of α-iodo esters with arylboronic acids
Shuhei Sumino, Takahito Ui, Ilhyong Ryu
DOI: 10.1039/C5QO00185D
Towards taxane analogues synthesis by dienyne ring closing metathesis‡
S. Pérez-Estrada, N. Sayar, J. R. Granja
DOI: 10.1039/C6QO00321D
Copper-mediated oxidative difluoromethylation of terminal alkynes with TMSCF2H
Sheng-Qing Zhu, Xiu-Hua Xu
DOI: 10.1039/C5QO00186B
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.













![Sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)-2-heptenoate structure Sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)-2-heptenoate structure](https://static.chemtradehub.com/structs/811/81129-83-1-441c.webp)
