Double aromaticity of the B40 fullerene: induced magnetic field analysis of π and σ delocalization in the boron cavernous structure
文献信息
Nickolas D. Charistos, Alvaro Muñoz-Castro
The induced magnetic field of B40 was dissected into contributions from π, σ and core electrons revealing the origins for the formation of the strong long range shielding response characterizing the spherical aromatic nature of the cavernous D2d structure. Our analysis showed the complementary role of π and σ orbitals for the formation of the global shielding cone, with weak π contributions at a long range and strong σ contributions inside the cage, supporting the molecule as double aromatic with weak π and strong σ delocalization. Similar local variations of both π and σ magnetic responses were identified portraying peripheral diatropic and local paratropic currents. The weak π aromaticity is explained on the basis of symmetry rules pertaining to its electronic structure which forbid small gap paratropic rotational excitations.
相关文献
Long-term-stability continuous flow CO2 reduction electrolysers with high current efficiency
Yueyuan Gu, Jucai Wei, Jindong Li, Xu Wu
DOI: 10.1039/D0SE01707H
New approaches in component design for dye-sensitized solar cells
Nick Vlachopoulos, Anders Hagfeldt, Guobin Jia, Ruri Agung Wahyuono, Jonathan Plentz, Benjamin Dietzek
DOI: 10.1039/D0SE00596G
Ultrathin MoS2 wrapped N-doped carbon-coated cobalt nanospheres for OER applications
Ashish Gaur, Parrydeep K. Sachdeva, Rajinder Kumar, Takahiro Maruyama, Chandan Bera, Vivek Bagchi
DOI: 10.1039/D0SE01543A
Analysis of manufacturing cost and market niches for Cu2ZnSnS4 (CZTS) solar cells
Ao Wang, Nathan L. Chang, Kaiwen Sun, Chaowei Xue, Renate J. Egan, Jianjun Li, Chang Yan, Jialiang Huang, Hui Rong, Charles Ramsden, Xiaojing Hao
DOI: 10.1039/D0SE01734E
Alkaline membrane fuel cells: anion exchange membranes and fuels
Maša Hren, Mojca Božič, Darinka Fakin
DOI: 10.1039/D0SE01373K
Enhanced OER performance of composite Co–Fe-based MOF catalysts via a one-pot ultrasonic-assisted synthetic approach
Fen Li, Jinxia Li, Lihui Zhou, Sheng Dai
DOI: 10.1039/D0SE01750G
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
Towards practical cells: combined use of titanium black as a cathode additive and sparingly solvating electrolyte for high-energy-density lithium–sulfur batteries
Jiali Liu, Shanglin Li, Mayeesha Marium, Binshen Wang, Kazuhide Ueno, Kaoru Dokko, Masayoshi Watanabe
DOI: 10.1039/D1SE00042J
Temperature-independent, nonoxidative methane conversion in nanosecond repetitively pulsed DBD plasma
Shi Li, Cheng Zhang, Jie Pan, Anthony B. Murphy
DOI: 10.1039/D0SE01593H
Fine-tuning the water oxidation performance of hierarchical Co3O4 nanostructures prepared from different cobalt precursors
Avani Chunduri, Nainesh Patel, Dattatray S. Dhawale, Ajayan Vinu, Hind Aljohani
DOI: 10.1039/D0SE01711F
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.










![N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure](https://cnstatic.chemtradehub.com/structs/673/67381-52-6-877f.webp)



![2-Bromo-7-chloro-4H-pyrrolo[2,3-b]pyrazine structure 2-Bromo-7-chloro-4H-pyrrolo[2,3-b]pyrazine structure](https://cnstatic.chemtradehub.com/structs/115/1150617-58-5-0b0a.webp)