Triangulenes and theirs ions: reaching the limits of Clar's rule
文献信息
Eduardo Martín Rico-Sotomayor, José Enrique Barquera-Lozada
The triangulenes and their closed-shell ions are a family of polycyclic aromatic hydrocarbons (PAH) that have possible applications in fields as different as spintronics or catalysis. However, the electron delocalization in such systems is not well understood because there are several differences to classical PAHs. We found that the triangulene cations are always more delocalized than the radicals or the anions, independently of the π e− count. Contrary to any other PAHs, the π e− of triangulenes and their ions are delocalized throughout the whole molecule and are even more delocalized than acenes. The π sextet aromaticity does not play a central role in the stabilization of triangulenes like for other PAHs. Interestingly, neither the radicals nor the ions follow Clar's rule, which makes them a unique type of PAH.
相关文献
Microhydration of guanine⋯cytosine base pairs, a theoretical Study on the role of water in stability, structure and tautomeric equilibrium
Martin Kabeláč
DOI: 10.1039/B819350A
Probing adsorption and aggregation of insulin at a poly(acrylic acid) brush
Florian Evers, Christian Reichhart, Roland Steitz, Metin Tolan, Claus Czeslik
DOI: 10.1039/B925134K
Analysis of isotope effects in NMR one-bond indirect nuclear spin–spin coupling constants in terms of localized molecular orbitals
Patricio F. Provasi, Stephan P. A. Sauer
DOI: 10.1039/B819376B
Characterization of surface and bulk nitrates of γ-Al2O3–supported alkaline earth oxides using density functional theory
Donghai Mei, Qingfeng Ge, Ja Hun Kwak, Do Heui Kim, Christelle Verrier, Janos Szanyi, Charles H. F. Peden
DOI: 10.1039/B819347A
Templates for wax deposition?
Miguel A. San-Miguel, P. Mark Rodger
DOI: 10.1039/B920945J
The photophysics of selectively metallated arrays of quinoxaline-fused tetraarylporphyrins
James A. Hutchison, Paul J. Sintic, Maxwell J. Crossley, Toshihiko Nagamura, Kenneth P. Ghiggino
DOI: 10.1039/B820969C
Probing the hydrogen-bond network of watervia time-resolved soft X-ray spectroscopy
Nils Huse, Haidan Wen, Dennis Nordlund
DOI: 10.1039/B822210J
Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes
Patrick Bultinck, David L. Cooper, Dimitri Van Neck
DOI: 10.1039/B821734C
Conformational behaviour determines the low-relaxivity state of a conditional MRI contrast agent
Ugo Cosentino, Demetrio Pitea, Giorgio Moro, Gloria A. A. Saracino, Alessandra Villa
DOI: 10.1039/B902049G
Ligand-dependent blinking of zinc-blende CdSe/ZnS core/shell nanocrystals
Yongwook Kim, Hyunung Yu, Dae Won Moon, Sung Jun Lim, Wonjung Kim, Hye-Joo Yoon, Seung Koo Shin
DOI: 10.1039/B822351C
您可能还喜欢
如何处理含有顺-二(2,2'-联吡啶)二氯化钌(II)二水合物(CAS号:67776-38-9)的废料?
处理含有该化合物的废料时,应先收集并分类,然后根据其危险特性选择合适的处理方法。推荐采用焚烧或由专业机构进行安全处理,以确保符合环保法规的要求。处理过程中应佩戴...
4-amino-2-bromo-3-iodopyridine(CAS号:1300750-77-9)的市场或研究趋势如何?
4-氨基-2-溴-3-碘吡啶主要应用于药物合成和研究领域,尤其是在抗病毒和抗癌药物的研发中。随着新型药物的需求增加,该化合物的研究趋势较好。市场方面,由于其特殊...
4-乙酰基氨基-2-氨基-苯甲酸(CAS号:43134-76-5)的市场或研究趋势如何?
当前,4-乙酰基氨基-2-氨基-苯甲酸(CAS号:43134-76-5)在医药和化工领域有一定的应用。随着药物研发的进展,该化合物在新型药物设计中的应用可能增加...
庚a氟-1-(1-碘-1,2,2,2-四氟乙氧基)丙烷(CAS号:107432-46-2)的市场或研究趋势如何?
该化合物目前主要用于特定的工业应用,如氟聚合物的合成。市场趋势显示,由于其独特的结构和性能,未来可能在新型氟材料和特种化学品领域有更多的应用。研究趋势方面,主要...
在合成中是否有Propargyl-PEG13-bromide(CAS号:2055105-25-2)的替代品?
可以考虑使用1,3-丁二烯-1-炔-3-基-聚乙二醇-13-溴化物作为Propargyl-PEG13-bromide的替代品,因为两者在结构上相似,均可用于合成...
2-氨基-6-甲氧基嘌呤(CAS号:20535-83-5)安全吗?
2-氨基-6-甲氧基嘌呤在正常使用条件下相对安全,但在操作时仍需注意防护措施,如佩戴手套和护目镜,避免吸入或接触皮肤和眼睛。
2-甲基-3-溴苯乙酸乙酯(CAS号:1261862-72-9)适用哪些法规指南?
该化合物根据其化学性质和潜在危害,可能适用于GHS(全球化学品统一分类和标签制度)的分类标准。具体分类需依据其毒性和燃烧危险性进行评估。此外,欧洲化学品管理局(...
4,4-二甲基吡咯烷-3-羧酸盐酸盐(CAS号:1351343-41-3)应用于哪些行业?
4,4-二甲基吡咯烷-3-羧酸盐酸盐在医药、聚合物和传感器领域有应用。在医药领域,它可以作为某些药物的中间体;在聚合物领域,它可用作某些聚合物的稳定剂;在传感器...
处理5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside(CAS号:149998-39-0)时应注意哪些实验室安全事项?
处理该化合物时应注意使用个人防护装备(如手套、护目镜和实验服),在通风橱中操作。避免直接接触皮肤和吸入,泄漏时应立即清理并使用适当的吸收材料。参考安全数据表(S...
7-甲基-1,2,3,4-四氢-吖啶-9-甲酸(CAS号:345621-27-4)的市场或研究趋势如何?
该化合物在医药研究中具有潜在应用价值,特别是在抗癌药物研发方面。随着研究的深入,对其合成方法的优化和生物活性的进一步探索将成为研究热点。
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.














