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Thematische Bibliographien / Aromaticita

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Zeitschriftenartikel

Auswahl der wissenschaftlichen Literatur zum Thema „Aromaticita“

Autor: Grafiati

Veröffentlicht am 28. Juni 2021

Zuletzt aktualisiert am 7. Februar 2022

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Zeitschriftenartikel zum Thema "Aromaticita"

1

Gore, P. H. "Aromaticity." Endeavour 11, no. 1 (1987): 54. http://dx.doi.org/10.1016/0160-9327(87)90182-7.

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2

Stojanović, Milovan, Jovana Aleksić, and Marija Baranac-Stojanović. "Singlet/Triplet State Anti/Aromaticity of CyclopentadienylCation: Sensitivity to Substituent Effect." Chemistry 3, no. 3 (2021): 765–82. http://dx.doi.org/10.3390/chemistry3030055.

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It is well known that singlet state aromaticity is quite insensitive to substituent effects, in the case of monosubstitution. In this work, we use density functional theory (DFT) calculations to examine the sensitivity of triplet state aromaticity to substituent effects. For this purpose, we chose the singlet state antiaromatic cyclopentadienyl cation, antiaromaticity of which reverses to triplet state aromaticity, conforming to Baird’s rule. The extent of (anti)aromaticity was evaluated by using structural (HOMA), magnetic (NICS), energetic (ISE), and electronic (EDDBp) criteria. We find that

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3

Bernasconi, Claude F. "Proton transfers in aromatic systems: How aromatic is the transition state?" Pure and Applied Chemistry 81, no. 4 (2009): 649–65. http://dx.doi.org/10.1351/pac-con-08-08-27.

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The question as to what extent aromaticity in a reactant or product is expressed in the transition state of a reaction has only recently received serious attention. Inasmuch as aromaticity is related to resonance, one might expect that, in a reaction that leads to aromatic products, its development at the transition state should lag behind bond changes as is invariably the case for the development of resonance in reactions that lead to delocalized products. However, recent experimental and computational studies on proton transfers from carbon acids suggest the opposite behavior, i.e., the deve

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4

Zong, He-Hou, Chuang Yao, Chang Q. Sun, Jian-Guo Zhang, and Lei Zhang. "Structure and Stability of Aromatic Nitrogen Heterocycles Used in the Field of Energetic Materials." Molecules 25, no. 14 (2020): 3232. http://dx.doi.org/10.3390/molecules25143232.

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Understanding the stabilization of nitrogen heterocycles is critical in the field of energetic materials and calls for innovative knowledge of nitrogen aromatics. Herewith, we report for the first time that nitrogen lone pair electron (NLPE) delocalization in five-membered nitrogen heterocycles creates a second σ-aromaticity in addition to the prototypical π-aromaticity. The NLPE delocalization and the attendant dual-aromaticity are enhanced as more carbon atoms in the ring are substituted by unsaturated nitrogen atoms. The presence of adjacent nitrogen atoms in the ring can enhance the aromat

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5

Yun, Bi Xiao, and Ablikim Kerim. "A study on the aromaticity and ring currents of dithienopyridines and dithienobenzene." Journal of Theoretical and Computational Chemistry 17, no. 01 (2018): 1850006. http://dx.doi.org/10.1142/s0219633618500062.

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The global aromaticity of dithienopyridine and dithienobenzene isomers was investigated using the topological resonance energy (TRE) and percentage topological resonance energy (%TRE) methods. The effect of variations in the positions of sulfur and nitrogen atoms on [Formula: see text]-electron delocalization is analyzed. The local aromaticity of these isomers is described based on the bond resonance energy (BRE) and circuit resonance energy (CRE) methods. Our BRE and CRE results show that structure of the central six-membered rings has a strong effect on global aromaticity. The aromaticity of

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6

Kalpana, Padmanaban, and Lakshminarayanan Akilandeswari. "Can Aromaticity of Fused Aromatic Ring in 1,3-Pentadiene Modulate its Reactivity towards [1,5]-Halo Shift? - A DFT Study." Asian Journal of Chemistry 33, no. 2 (2021): 447–52. http://dx.doi.org/10.14233/ajchem.2021.23092.

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In (Z)-1,3-pentadienes, [1,5]-H migration is suprafacially allowed while fluorine shift in this system takes place by a Contra Hoffmann antarafacial pathway for which aromaticity is the driving force. If aromaticity of the transition structure (TS) can drive a reaction towards a disallowed pathway as found in the case of fluorine, the role of aromatic ring annealed to (Z)-1,3-pentadienes in determining the reaction pathway and barrier is worth noting. Hence, the combined role of aromaticity of transition state and the loss in aromaticity of the annealed ring has been explored during the [1,5]-

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7

Brown, Paul A., Caleb D. Martin, and Kevin L. Shuford. "Aromaticity of unsaturated BEC4 heterocycles (E = N, P, As, Sb, O, S, Se, Te)." Physical Chemistry Chemical Physics 21, no. 34 (2019): 18458–66. http://dx.doi.org/10.1039/c9cp02387a.

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8

Acke, Guillaume, Sofie Van Damme, Remco W. A. Havenith, and Patrick Bultinck. "Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying density." Physical Chemistry Chemical Physics 21, no. 6 (2019): 3145–53. http://dx.doi.org/10.1039/c8cp07343k.

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9

Woon, Kai Lin, Azhar Ariffin, Kar Wei Ho, and Show-An Chen. "Effect of conjugation and aromaticity of 3,6 di-substituted carbazoles on triplet energy and the implication of triplet energy in multiple-cyclic aromatic compounds." RSC Advances 8, no. 18 (2018): 9850–57. http://dx.doi.org/10.1039/c8ra00674a.

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10

Howard, S. T., and T. M. Krygowski. "Benzenoid hydrocarbon aromaticity in terms of charge density descriptors." Canadian Journal of Chemistry 75, no. 9 (1997): 1174–81. http://dx.doi.org/10.1139/v97-141.

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Hartree–Fock/6-31G** calculations on the benzenoid hydrocarbons benzene, naphthalene, phenanthrene, anthracene, pyrene, tetracene, triphenylene, chrysene, perylene, and coronene are used to investigate the link between aromaticity and the electron distribution. Topological charge density analysis is used, concentrating on the electron distribution ρ (and its Hessian) at bond and ring critical points. With regard to the bond critical point data, it is shown that ρc, [Formula: see text]ρc, and the bond "ellipticity" ε are closely correlated with the bond lengths so, as aromaticity indicators, th

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