Results 11 to 20 of about 290,242 (293)
Topology and stability of conjugated hydrocarbons: The dependence of total π-electron energy on molecular topology [PDF]
Journal of the Serbian Chemical Society, 2005 In spite of the fact that research on the mathematical properties of the total π-electron energy E (as computed by means of the Hückel molecular orbital approximation) started already in the 1940s, many results in this area have been obtained also in the
Gutman Ivan
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The total π-electron energy saga: Continuation [PDF]
Kragujevac Journal of ScienceThe total π-electron energy, as calculated within the Hückel molecular orbital approximation, is a much studied quantum chemical characteristics of unsaturated conjugated compounds. Its theory, together with that of its modification called "graph energy",
Gutman Ivan
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DOPANT EFFECT ON PHENALENE BANDGAP CONTROL: A HÜCKEL MOLECULAR ORBITAL PERSPECTIVE
Química Nova, 2021 In this study, we investigate the effects of nitrogen and boron dopants on the properties of phenalene/phenalenyl systems based on the Hückel theory by using the Hueckel Molecular Orbital software. The dopants configurations are graphitic, pyridinic, and
Muhammad A Irham +3 more
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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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Stability of bicalicene isomers: A topological study [PDF]
Journal of the Serbian Chemical Society, 2016 Bicalicene is the conjugated hydrocarbon obtained by joining two calicene fragments. This can be done in two different ways, thus resulting in two bicalicene isomers (tentatively referred to as cis and trans).
Gutman Ivan
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Electron-state control of carbon nanotubes by space and encapsulated fullerenes [PDF]
, 2003 We report total-energy electronic structure calculations that provide energetics of encapsulation of various fullerenes in carbon nanotubes and electronic structures of resulting carbon peapods.
Okada Susumu +3 more
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Aromaticity of aza aromatic molecules: prediction from Hückel theory with modified parameters [PDF]
Química Nova, 2023 Hückel theory is a simple and powerful method for predicting the molecular orbital and the energy of conjugated molecules. However, the presence of nitrogen atoms in aza aromatic molecules alters the Coulomb and resonance integrals owing to the ...
Inge M. Sutjahja +3 more
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A graph theoretical approach to cis/trans isomerism [PDF]
Journal of the Serbian Chemical Society, 2014 A simple graph-theory-based model is put forward, by means of which it is possible to express the energy difference between geometrically non-equivalent forms of a conjugated polyene.
Furtula Boris +2 more
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The Total π-Electron Energy Saga
, 2017 The total π-electron energy, as calculated within the Hückel tight-binding molecular orbital approximation, is a quantum-theoretical characteristic of conjugated molecules that has been conceived as early as in the 1930s. In 1978, a minor modification of
I. Gutman, Boris Furtula
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Computing graph energy: An alternative approach [PDF]
Kragujevac Journal of Science, 2014 The characteristic polynomial corresponding to the adjacency matrix of a graph is obtained by the Faddeev-Leverrier algorithm. Subsequently, an improved numerical scheme, based on the Newton-Raphson algorithm and the Adomian decomposition method, is ...
Fatoorehchi Hooman +2 more
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