Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study. [PDF]
Sci Rep, 2016 We investigate the role of Kekule and non-Kekule structures in the radical character of alternant polycyclic aromatic hydrocarbons (PAHs) using thermally-assisted-occupation density functional theory (TAO-DFT), an efficient electronic structure method ...
Yeh CN, Chai JD.
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Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs [PDF]
Data in Brief, 2018 Two new features are added to existing algorithms for kekulization of chemical structures, i.e., handling of triple and cumulene bonds in cycles and use of random atom sorting to remove unmatched atoms.
Sergey Trepalin +4 more
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Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study. [PDF]
J Phys Chem A, 2016 In this work, two different classes of polyaromatic hydrocarbon (PAH) systems have been investigated in order to characterize the amount of polyradical character and to localize the specific regions of chemical reactivity: (a) the non-Kekulé triangular ...
Das A, Müller T, Plasser F, Lischka H.
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Topological Dirac-vortex modes in a three-dimensional photonic topological insulator [PDF]
Nature CommunicationsRecently, topological Dirac-vortex modes in Kekulé-distorted photonic lattices have attracted broad interest and exhibited promising applications in robust photonic devices such as topological cavities, lasers, and fibers.
Bei Yan +10 more
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Kekulé Counts, Clar Numbers, and ZZ Polynomials for All Isomers of (5,6)-Fullerenes C52–C70 [PDF]
MoleculesWe report an extensive tabulation of several important topological invariants for all the isomers of carbon (5,6)-fullerenes Cn with n = 52–70. The topological invariants (including Kekulé count, Clar count, and Clar number) are computed and reported in ...
Henryk A. Witek, Rafał Podeszwa
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Stability order of isomeric benzenoid hydrocarbons and Kekulé structure count [PDF]
Journal of the Serbian Chemical Society, 2009 The commonly accepted opinion that the thermodynamic stability of isomeric benzenoid hydrocarbons (assessed by their total π-electron energy and various resonance energies) increases with increasing number of Kekulé structures is shown to be violated in ...
Radenković Slavko, Gutman Ivan
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The Hall rule in fluoranthene-type benzenoid hydrocarbons [PDF]
Journal of the Serbian Chemical Society, 2008 The applicability of the Hall rule (linear relation between the total π-electron energy and the number of Kekulé structures) was investigated in the case of fluoranthene-type benzenoid hydrocarbons. It was found that the originnal Hall rule is not obeyed,
Đurđević Jelena +2 more
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Relating resonance energy with the Zhang-Zhang polynomial [PDF]
Journal of the Serbian Chemical Society, 2007 The Zhang-Zhang polynomial ζ(x) is a recently conceived tool in the mathematical apparatus of theoretical chemistry. It combines (in a quantitative manner) the Kekulé- and Clar-structure-based features of benzenoid molecules.
Gojak Sabina +3 more
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Algebraic structure count of liner phenylenes and their congeners [PDF]
Journal of the Serbian Chemical Society, 2003 The algebraic structure count of the linear phenylene with h six-membered rings is known to be equal to h + 1. We show that the same expression applies if each four-membered ring in the phenylene is replaced by a linear array consisting of k four ...
Gutman Ivan
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Topological vortex mode for flexural waves in pillared plates
Materials & Design, 2023 Localized topological modes with high robustness to various perturbations are receiving increasing attention. Recently, zero-order topological vortex modes have been designed in phononic structures, in analogy with zero-energy fermionic states modulated ...
Zhihui Wen +7 more
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