Number of Benzenoid Hydrocarbons [PDF]
Zeitschrift für Naturforschung A, 1986 The number of benzenoid hydrocarbons with h hexagons can be estimated by means of the formula Bh = 0.045-3/2 (5 .4 )h . The analogous estimate for the number of catacondensed benzenoids is Ch = 0.049 h-5/4 (4.27)h.
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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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Why 1,2‑quinone derivatives are more stable than their 2,3‑analogues? [PDF]
, 2015 In this work, we have studied the relative stability of 1,2- and 2,3-quinones. While 1,2-quinones have a closed-shell singlet ground state, the ground state for the studied 2,3-isomers is open-shell singlet, except for 2,3-naphthaquinone that has a ...
Dominikowska, Justyna +6 more
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On p-electron conjugation in the five-membered ring of fluoranthene-type benzenoid hydrocarbons [PDF]
Journal of the Serbian Chemical Society, 2009 A fluoranthene-type benzenoid hydrocarbon (FTBH) is a polycyclic conjugated system obtained by joining two ordinary benzenoid hydrocarbons so as to form a five-membered ring.
IVAN GUTMAN, JELENA ĐURĐEVIĆ
doaj
Annelated perylenes: benzenoid molecules violating the Kekulé-structure-based cyclic conjugation models [PDF]
Journal of the Serbian Chemical Society, 2005 Several currently used models for assessing the extent of cyclic conjugation in benzenoid hydrocarbons, all based on Kekulé-type structural formulas, predict that there is no cyclic conjugation in the central, “empty”, ring of perylene and its annelated ...
IVAN GUTMAN +4 more
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Near omni-conductors and insulators: Alternant hydrocarbons in the SSP model of ballistic conduction [PDF]
, 2017 Within the source-and-sink-potential model, a complete characterisation is obtained for the conduction behaviour of alternant π-conjugated hydrocarbons (conjugated hydrocarbons without odd cycles).
Borg, M. +4 more
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Iterative estimation of total π-electron energy [PDF]
Journal of the Serbian Chemical Society, 2005 In this work, the lower and upper bounds for total π-electron energy (E) was studied. A method is presented, by means of which, starting with a lower bound EL and an upper bound EU for E, a sequence of auxiliary quantities E0 E1, E2,… is computed, such ...
Türker Lemi, Gutman Ivan
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Structure, Stability, Edge States and Aromaticity of Graphene Ribbons
, 2008 We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.
A. Marco Saitta +7 more
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From Static to Dynamic: Electron Density of HOMO at Biaryl Linkage Controls the Mechanism of Hole Delocalization [PDF]
, 2018 In order to extend the physical length of hole delocalization in a molecular wire, chromophores of increasing size are often desired. However, the effect of size on the efficacy and mechanism of hole delocalization remains elusive.
Ivanov, Maxim V. +2 more
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Uthrene, a radically new molecule? [PDF]
, 2015 We have studied uthrene with a large range of quantum chemical models. Uthrene is predicted to be naturally twisted and to possess a triplet ground state, making it the smallest non-planar polycyclic biradical that can be derived from graphene.The ...
Melle-Franco, M.
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