Energetics of linear carbon chains in one-dimensional restricted environment
文献情報
Miklos Kertesz, Shujiang Yang
The energetics of even and odd linear Cncarbon chain clusters are investigated by hybrid density functional theory (DFT) calculations. These molecular species are especially interesting due to their recent observation inside carbon nanotubes by polarized resonant Raman spectroscopy and high-resolution transmission electron microscopy (HRTEM) by different research groups. Neutral, anionic and dianionic carbon chains were studied with sizes up to n= 75, although most presented calculations are limited to n≤ 24. Aggregation into longer chains is favored for neutral and anionic chains of any size. The barrier to aggregation of 2Cn↔ C2n is of the order of 40–20 kcal mol−1, which gradually decreases with increasing chain size, n. These barriers can be overcome during the high temperature synthesis or annealing conditions, but not when cooled down for the HRTEM and Raman experiments. Therefore, in addition to the already observed long chains also shorter chains should be observable under appropriate conditions inside carbon nanotubes.
関連文献
Palladium catalyzed desulfurative coupling of allyl sulfides with organoboronic acids
Yan-Yan Guan, Xiao-Xue Wu, Yu-Fang Liu, Jian-Bin Chao, Zhen-Kang Wen
DOI: 10.1039/D1QO01106E
Asymmetric total synthesis and antidepressant activity of (−)-sila-mesembranol bearing a silicon stereocenter
Gan Luo, Lingmin Chen, Yi Li, Yu Fan, Duyang Wang, Yufan Yang, Lu Gao, Ruotian Jiang, Zhenlei Song
DOI: 10.1039/D1QO00682G
Straightforward synthesis of enantiomerically pure 1,2,3-triazoles derived from amino esters
Gastón Silveira-Dorta, Sampad Jana, Lucie Borkova, Joice Thomas, Wim Dehaen
DOI: 10.1039/C8OB00533H
Macrocycle-based supramolecular elements
Christoph A. Schalley
DOI: 10.1039/D1QO90079J
Catalytic synthesis of 3-aminooxindoles via addition to isatin imine: an update
Jasneet Kaur, Swapandeep Singh Chimni
DOI: 10.1039/C7OB03002A
Chelation-assisted de-aryloxylative amination of 2-aryloxy quinolines: a new synthetic route to a key fragment of a bioactive PRMT5 inhibitor
Aniket Gupta, Jogendra Kumar, Sukalyan Bhadra
DOI: 10.1039/C8OB00911B
Protein–protein interactions of human glyoxalase II: findings of a reliable docking protocol
Roberta Galeazzi, Emiliano Laudadio, Emanuele Falconi, Luca Massaccesi, Luisa Ercolani, Giovanna Mobbili, Cristina Minnelli, Andrea Scirè, Laura Cianfruglia, Tatiana Armeni
DOI: 10.1039/C8OB01194J
One pot synthesis of isocyano-containing, densely functionalised gem-difluoroalkenes from α-trifluoromethyl alkenes, alkyl halides and TosMIC
Hongtai Huang, Junyu Chen, Yubo Jiang, Tiebo Xiao
DOI: 10.1039/D1QO01024G
Chemo-enzymatic synthesis of isotopically labeled nicotinamide riboside
Ai Tran, Ryota Yokose, Yana Cen
DOI: 10.1039/C8OB00552D
A catalyst-controlled switchable reaction of β-keto acids to silyl glyoxylates
Man-Yi Han, Hong Pan, Jing Lin, Wei Li, Pinhua Li
DOI: 10.1039/C8OB00740C
こちらもおすすめ
5-苄基四氢吡咯并[3,4-c]吡咯-1,3[2H,3ah]-二酮の主な用途は何ですか?
5-苄基四氢吡咯并[3,4-c]吡咯-1,3[2H,3ah]-二酮は、主に薬理学的研究と合成化学に使用されます。また、特定の医薬品の合成原材料としても利用されま...
唾液酸路易ス Aを取り扱う際の実験室安全事項は何ですか?
唾液酸路易ス Aの取り扱いでは、個別の防護具(PPE)が必要で、手袋、顔面保護具、防塵マスクを着用します。ドラフトチャンバーを使用し、漏洩時の適切な処理を行うこ...
タルトブチル ((1-(2-クロロアセチル)ピペリジン-4-イルメチル)カーバamatはどの業界で使用されていますか?
タルトブチル ((1-(2-クロロアセチル)ピペリジン-4-イルメチル)カーバamatは、医薬品業界、ポリマー業界、センサー技術、半導体業界などで使用されていま...
3-烯丙基-2-羟基苯甲醛の物理化学的性質は何ですか?
3-烯丙基-2-羟基苯甲醛のCAS番号は24019-66-7です。物化性質としては、白色結晶性粉末で、分子量は174.22です。この化合物は水に溶けやすく、反応...
乳清酸 Potassium Orotateとは何ですか?
乳清酸 Potassium Orotateは、CAS番号24598-73-0の化合物で、乳清酸と Potassium(カリウム)による塩基です。化学式はC7H7...
4-甲基苯磺酸异丙酯はどの業界で使用されていますか?
4-甲基苯磺酸异丙酯は医薬品業界で広く使用されています。また、ポリマーの増塑剤や半導体製造におけるセンサー材料としても使用されることがあります。
6-(3- Florobenzen)-N-[1-(2,2,2- Trifluoroethyl)-4-Piperidinyl]-3-Pyridinycarboxamideはどの業界で使用されていますか?
6-(3-氟苯基)-N-[1-(2,2,2-三氟乙基)-4-哌啶基]-3-吡啶羧酰胺は医薬品産業で広く使用されており、その特性は抗炎症作用や抗ウイルス作用など、...
左西孟旦はどのように合成されますか?
左西孟旦は、3-[(2-メチルフェニル)-2-(4-メチルフェニル)-1-オキシエチル]-1,2,4-トリTürkiyeン-5-カルボン酸と4-メチルフェニル-...
3-乙氧基哌啶盐酸盐に適用される法規ガイドラインは何ですか?
CAS番号1159826-79-5の3-乙氧基哌啶盐酸盐は、GHS分類ではイエローカテゴリーに分類され、毒性物質として扱われます。REACH規則では、製造または...
Diethyl (hydroxymethyl)phosphonateの主な用途は何ですか?
Diethyl (hydroxymethyl)phosphonateは、医薬品の製造や農薬、合成化学の一部として利用されます。
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.












![Ethyl 5-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-1,2-oxazole-3-carboxylate structure Ethyl 5-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-1,2-oxazole-3-carboxylate structure](https://static.chemtradehub.com/structs/253/253196-37-1-8450.webp)

