Potential molecular semiconductor devices: cyclo-Cn (n = 10 and 14) with higher stabilities and aromaticities than acknowledged cyclo-C18
文献信息
Mengyang Li, Zhibin Gao, Yanbo Han, Yaoxiao Zhao, Kun Yuan, Shigeru Nagase, Masahiro Ehara, Xiang Zhao
The successful synthesis and isolation of cyclo-C18 in experiments is a ground-breaking development in carbon rings. Herein, we studied the thermodynamic stabilities of cyclo-Cn (4 ≤ n ≤ 34) with hybrid density functional theory. When n = 4N + 2 (N is an integer), cyclo-Cn were thermodynamically stable. In particular, cyclo-C10 and cyclo-C14 were more thermodynamically, kinetically, dynamically, and optically stable compared with the acknowledged cyclo-C18, and were potential candidates for zero-dimensional carbon rings. Cyclo-Cn (n = 10 and 14) show similar molecular semiconductor characteristics to the acknowledged cyclo-C18. The carbon atoms were sp hybridized in cyclo-C10, cyclo-C14, and cyclo-C18. Cyclo-C14 and cyclo-C18 had alternating abnormal single and triple bonds, but cyclo-C10 had equal bonds. Cyclo-C10, cyclo-C14, and cyclo-C18 with large aromaticities had out-of-plane and in-plane π systems, which were perpendicular to each other. The number of π electrons in the out-of-plane and in-plane π systems, respectively, followed the standard Hückel aromaticity rule. Simulated UV-vis-NIR spectra indicated similar electronic structures of cyclo-C14 and cyclo-C18.
相关文献
Methane synthesis from CO2 and H2O with electricity using H-permeable membrane electrochemical cells with Ru catalyst and phosphate electrolyte
Jun Kubota, Takaya Okumura
DOI: 10.1039/D0SE01896A
Supercritical water gasification of wet biomass residues from farming and food production practices: lab-scale experiments and comparison of different modelling approaches
Elyas M. Moghaddam, Avishek Goel, Marcin Siedlecki, Karin Michalska, Onursal Yakaboylu, Wiebren de Jong
DOI: 10.1039/D0SE01635G
Insights into the phenomenon of ‘bubble-free’ electrocatalytic oxygen evolution from water
Richard Terrett, Zheyin Yu, Zhenxiang Cheng, Gerhard F. Swiegers, Takuya Tsuzuki, Robert Stranger, Ronald J. Pace
DOI: 10.1039/D0SE01633K
The influence of pre-steaming and lignin distribution on wood pellet robustness and ease of subsequent enzyme-mediated cellulose hydrolysis
Masatsugu Takada, John N. Saddler
DOI: 10.1039/D0SE01229G
Nb2C MXene assisted CoNi bimetallic catalysts for hydrogenolysis of aromatic ethers
Sen-Wang Wang, Zhen-Hong He, Jian-Gang Chen, Kuan Wang, Zhong-Yu Wang, Pan-Pan Guo, Jie Lan, Weitao Wang
DOI: 10.1039/D0SE01532F
Improving the overall performance of photochemical H2 evolution catalyzed by the Co-NHC complex via the redox tuning of electron relays
Koichi Yatsuzuka, Kosei Yamauchi, Ken Kawano, Hironobu Ozawa, Ken Sakai
DOI: 10.1039/D0SE01597K
Crystal size-controlled growth of bismuth vanadate for highly efficient solar water oxidation
Qi Qin, Qian Cai, Wei Liu
DOI: 10.1039/D0SE01642J
Metal oxide supported Ni-impregnated bifunctional catalysts for controlling char formation and maximizing energy recovery during catalytic hydrothermal liquefaction of food waste
Feng Cheng, Geoffrey A. Tompsett, Daniela Valeska Fraga Alvarez, Carla I. Romo, Amy M. McKenna, Sydney F. Niles, Robert K. Nelson, Christopher M. Reddy, Sergio Granados-Fócil, Alex D. Paulsen, Ruihan Zhang, Michael T. Timko
DOI: 10.1039/D0SE01662D
Ultrasonic induced mechanoacoustic effect on delignification of rice straw for cost effective biopretreatment and biomethane recovery
Yukesh Kannah R., Kavitha S., Sivashanmugam P., Gopalakrishnan Kumar, Rajesh Banu J.
DOI: 10.1039/D0SE01814G
A hierarchical CoP@NiCo-LDH nanoarray as an efficient and flexible catalyst electrode for the alkaline oxygen evolution reaction
Wenli Tian, Jie Zhang, Hao Feng, Hao Wen, Xun Sun, Xin Guan, Dengchao Zheng, Jing Liao, Minglei Yan, Yadong Yao
DOI: 10.1039/D0SE01490G
您可能还喜欢
甲基双烯双酮(CAS号:5173-46-6)通常如何合成?
甲基双烯双酮可以通过多种途径合成。一种常见的合成方法是通过甲基化和环化反应,先由4-甲基-9-烯-1,3-二酮合成,然后进行环化反应得到目标产物。具体的合成路线...
如何处理含有tert-butyl 3,5-difluorobenzoate(CAS号:467442-11-1)的废料?
处理含有tert-butyl 3,5-difluorobenzoate(CAS号:467442-11-1)的废液时,应首先收集并密封,避免泄漏。随后,建议通过焚...
4-二甲氧基甲基-2-(三氟甲基)嘧啶(CAS号:878760-47-5)通常如何合成?
4-二甲氧基甲基-2-(三氟甲基)嘧啶通常通过三氟甲基化反应合成。首先,将2-氯嘧啶与三氟甲基锂在惰性溶剂中反应,然后将得到的三氟甲基化中间体与二甲氧基甲基化试...
WRW4(CAS号:878557-55-2)的主要用途是什么?
WRW4主要应用于科学研究领域,尤其是在合成化学和有机合成方面。由于其特殊的化学性质,它可能被用于特定的化学反应或合成过程。
什么是6-O-(三异丙基硅基)-D-葡萄烯糖(CAS号:137915-37-8)?
6-O-(三异丙基硅基)-D-葡萄烯糖是一种有机化合物,化学名为1,5-Anhydro-2-deoxy-6-O-(triisopropylsilyl)-D-ar...
N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium(CAS号:7181-73-9)的主要用途是什么?
N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium在有机合成中被用作保护基团,可以用于保护氨基,提高反应的选择性和产率。此外...
什么是3-(Cyclohex-1-en-1-yl)acrylic acid(CAS号:56453-88-4)?
3-(Cyclohex-1-en-1-yl)acrylic acid,简称3-环己烯-1-烯丙酸,是一种含有环己烯基团的丙烯酸衍生物,用于合成其他化合物或作为有...
如何储存(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-amine(CAS号:1055949-62-6)?
应将(1R)-7-氟-1,2,3,4-四氢萘胺储存于阴凉、干燥、通风良好的地方,远离火源和热源。避免与氧化剂、酸类接触。使用合适的容器,密封保存。
3-甲基苯并呋喃-2-羧酸(CAS号:24673-56-1)的主要用途是什么?
3-甲基苯并呋喃-2-羧酸主要用作合成其他化合物的中间体,如药物合成、有机合成等领域。此外,该化合物在某些领域作为化学试剂或分析试剂使用。
孕烷醇酮(CAS号:128-20-1)适用哪些法规指南?
孕烷醇酮(CAS号:128-20-1)需遵守GHS(全球化学品统一分类和标签制度)的相关分类和标签要求,主要涉及健康危害、环境危害和物理化学危害。此外,还需要遵...
来源期刊
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.










![1-Oxa-8-azaspiro[4.5]decan-3-ol structure 1-Oxa-8-azaspiro[4.5]decan-3-ol structure](https://cnstatic.chemtradehub.com/structs/757/757239-76-2-a0ec.webp)
![2-[2-(2-Methoxyethoxy)ethoxy]-2-methylpropane structure 2-[2-(2-Methoxyethoxy)ethoxy]-2-methylpropane structure](https://cnstatic.chemtradehub.com/structs/527/52788-79-1-71c1.webp)
![1-{[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]methyl}piperidine structure 1-{[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]methyl}piperidine structure](https://cnstatic.chemtradehub.com/structs/121/1218790-44-3-baef.webp)

