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Jerry Ray Dias 《Molecular physics》2020,118(12)
Cycloparaphenylene ([r]CPP) and cyclacene ([r]CA) series are models for short carbon nanotubes. It is shown that armchair edges in model cycloparaphenylenes possess greater aromaticity and cyclic conjugation than do zigzag edges in model cyclacenes. According to Aihara’s bond resonance energy (BRE) and Bosanac and Gutman energy effect (ef) measurements, cycloparaphenylenes are twice as aromatic as cyclacenes. The general solution of all eigenvalues of all members of the cycloparaphenylene series is given. The origin of the recurrence of some eigenvalues are determined. 相似文献
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Henk Buck 《International journal of quantum chemistry》2005,101(1):73-83
With semi‐empirical MO and ab initio calculations at different levels, we investigated the π conjugation of alternating X? Y bonds with X? Y for N/B and N/C combinations in an open and cyclic arrangement. Although the intrinsic symmetry is lost for the acyclic even‐membered compounds, the alternation is still reflected in its geometry and electron‐density transfer. For the cyclic π compounds, we focused our attention on borazine N3B3H6 (D3h symmetry), which is isoelectronic with benzene (D6h symmetry). Specific attention is given to the electrophilic behavior of borazine with respect to CH and SiMe. The dynamics based on the results of FT‐ICR mass spectrometry was studied in more detail. In addition, the results of the cyclic systems with 4n and 4n+2 π electrons concerning their geometries are compared with the corresponding carbon compounds. Attention is also given to the dication of borazine, because of the corresponding triplet ground state of the benzene dication. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
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Gakhyun Kim Dr. Ranjan Dutta Dr. Won-Young Cha Dr. Seong-Jin Hong Dr. Juwon Oh Dr. Dikhi Firmansyah Hongil Jo Prof. Dr. Kang Min Ok Prof. Dr. Chang-Hee Lee Prof. Dr. Dongho Kim 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(69):16434-16440
π–π Stacking is omnipresent not only in nature but in a wide variety of practical fields applied to our lives. Because of its importance in a performance of natural and artificial systems, such as light harvesting system and working layer in device, many researchers have put intensive effort into identifying its underlying nature. However, for the case of π–π stacked systems composed of antiaromatic units, the understanding of the fundamental mechanisms is still unclear. Herein, we synthesized a new type of planar β,β’-phenylene-bridged hexaphyrin (1.0.1.0.1.0), referred as naphthorosarin which possesses the 24π-electron conjugated pathway. Especially, the corresponding antiaromatic porphyrinoid shows the unique property to form dimeric species adopting the face-to-face geometry which is unprecedented in cases of known annulated naphthorosarins. In order to elucidate the intriguing properties derived from the stacked dimer, the current study focuses on the experimental support to rationalize the observed π–π interactions between the two subunits. 相似文献
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Dr. Dennis Rottschäfer Beate Neumann Dr. Hans-Georg Stammler Dr. Tetiana Sergeieva Dr. Diego M. Andrada Dr. Rajendra S. Ghadwal 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(9):3055-3064
Herein, we report the first 1,4-diphosphinine-1,4-diide compound [(ADCPh)P]2 ( 5-Ph ) (ADCPh=PhC{(NDipp)C}2; Dipp=2,6-iPr2C6H3) derived from an anionic dicarbene (ADCPh) as a red crystalline solid. Compound 5-Ph containing a 16π-electron planar fused-tricyclic ring system was obtained by the 4e reduction of [(ADCPh)PCl2]2 ( 4-Ph ) with Mg (or KC8) in a quantitative yield. Experimental and computational results imply that the central 8π-electrons C4P2 ring of 5-Ph , which is fused between two 6π-electrons C3N2 aromatic rings, is antiaromatic. Thus, each of the phosphorus atoms of 5-Ph has two electron-lone-pairs, one in a p-type orbital is in conjugation with the C=C bonds of the C4P2 ring, while the second resides in a σ-symmetric orbital. This can be shown with the gold complex [(ADCPh)P(AuCl)2]2 ( 6-Ph ) obtained by reacting 5-Ph with (Me2S)AuCl. A mixture of 5-Ph and 4-Ph undergoes comproportionation in the presence of MgCl2 to form the intermediate oxidation state compound [(ADCAr)P]2(MgCl4) ( 7-Ph ), which is an aromatic species. 相似文献
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Mengna Zhao Binghao Zhang Qian Miao 《Angewandte Chemie (International ed. in English)》2020,59(24):9678-9683
Indolo[3,2‐b]carbazole presents a π‐skeleton with a remarkable electronic structure and interesting potential applications. It is, however, also associated with ambiguity and controversy. Herein, new derivatives of indolo[3,2‐b]carbazole are reported and they have enabled a comprehensive study on the electronic structure of indolo[3,2‐b]carbazole and the development of a new n‐type organic semiconductor. Experimental and computational studies show that indolo[3,2‐b]carbazole has a largely localized p‐benzoquinonediimine moiety and significant antiaromaticity. When substituted with (4‐silylethynyl)phenyl groups, the indolo[3,2‐b]carbazole exhibits one‐dimensional π–π stacking and functions as an n‐type organic semiconductor in solution‐processed field effect transistors. 相似文献
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Phenanthriporphyrin: An Antiaromatic Aceneporphyrinoid as a Ligand for a Hypervalent Organophosphorus(V) Moiety
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Dr. Bartosz Szyszko Dr. Agata Białońska Dr. Ludmiła Szterenberg Prof. Dr. Lechosław Latos‐Grażyński 《Angewandte Chemie (International ed. in English)》2015,54(16):4932-4936
The incorporation of a phenanthrene moiety into a porphyrin framework results in the formation of a hybrid macrocycle—phenanthriporphyrin—merging the structural features of polycyclic aromatic hydrocarbons and porphyrins. An antiaromatic aceneporphyrinoid, adopting the trianionic {CCNN} core, is suitable for the incorporation of a phosphorus(V) center to form a hypervalent organophosphorus(V) derivative. 相似文献