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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.
europepmc +2 more sources
Benzenoid isomers with greatest and smallest Kekulé structure counts [PDF]
Journal of the Serbian Chemical Society, 2006 In families of benzenoid isomers, the species with the greatest and smallest value of the Kekulé structure count (K) possess, respectively, the greatest and smallest thermodynamic stability and, respectively, the smallest and greates reactivity.
Gutman Ivan +3 more
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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 ...
SLAVKO RADENKOVIĆ, IVAN GUTMAN
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Dependence of Dewar resonance energy of benzenoid molecules on Kekulé structure count [PDF]
Journal of the Serbian Chemical Society, 2006 The dependence of the Dewar resonance energy (DRE) on the Kekulé structure count (K) was found to be significantly different from that earlier anticipated. Within classes of benzenoid isomers, the DRE increases either as Kλ for λ ≈ 0.3 or as (ln K) for λ
Gutman Ivan, Radenković Slavko
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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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, 2018 Creativity has often been declared, especially by philosophers, as the last frontier of science. The assumption is that it will defy explanation forever.
Kronfeldner, Maria
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A simple mathematical model for the effect of benzoannelation on cyclic conjugation [PDF]
, 2011 In a series of earlier studies, it was established that benzoannelation in the angular (resp. linear) position relative to a ring R of a polycyclic conjugated π-electron system, increases (resp.
Balaban Aexanru T., Gutman Ivan
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Perimeter ring currents in benzenoids from Pauling bond orders [PDF]
, 2016 It is shown that the ring currents in perimeter hexagonal rings of Kekulean benzenoids, as estimated within the Randić conjugated-circuit model, can be calculated directly without tedious pairwise comparison of Kekulé structures or Kekulé counting for ...
Bird, W.H. +3 more
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Correcting ligands, metabolites, and pathways [PDF]
, 2006 Contains fulltext : 35961.pdf ( ) (Open Access)BACKGROUND: A wide range of research areas in bioinformatics, molecular biology and medicinal chemistry require precise chemical structure information about molecules and reactions, e.g ...
Ott, M.A., Vriend, G.
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Storing the wisdom: chemical concepts and chemoinformatics [PDF]
, 2015 The purpose of the paper is to examine the nature of chemical concepts, and the ways in which they are applied in chemoinformatics systems. An account of concepts in philosophy and in the information sciences leads to an analysis of chemical concepts ...
Ash +57 more
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