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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The McClelland approximation and the distribution of π-electron molecular orbital energy levels [PDF]
Journal of the Serbian Chemical Society, 2007 The total π-electron energy E of a conjugated hydrocarbon with n carbon atoms and m carbon–carbon bonds can be approximately calculated by means of the McClelland formula E = g SQRT(2mr), where g is an empirical fitting constant, g ≈ 0.9.
IVAN GUTMAN
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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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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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Calculations of Constant-Height STM Images of Fullerene C60 Adsorbed onto a Surface
Journal of Spectroscopy, 2023 Constant-height scanning tunneling microscopy (STM) images of a C60 molecule adsorbed onto a surface were calculated using symmetry-adapted Hückel molecular orbitals (HMOs). Three adsorption orientations of C60 are considered. The interaction between the
Effat A. Rashed
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Reactivity Indices for the Coronene Nanocrystals and Their Derivatives: Modeling Approach
Scientific Journal of King Faisal University: Basic and Applied Sciences, 2022 The modeling approach was applied for the study of the reactivity of pristine and the substitution and absorption of doped coronene nanocrystals with nitrogen and boron under different cases.
Abdelkareem Almeshal
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The Hückel total π-electron energy puzzle [PDF]
Journal of the Serbian Chemical Society, 2006 In spite of being based on drastic simplifications, the Hückel molecular orbital (HMO) quantum-mechanical model provides a reasonably good description of the properties of π-electrons in conjugated molecules.
Perić Miljenko +2 more
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Spreading Electron Density Thin: Increasing the Chromophore Size in Polyaromatic Wires Decreases Interchromophoric Electronic Coupling [PDF]
, 2018 The development of novel polychromophoric materials using extended polycyclic aromatic hydrocarbons as a single large chromophore holds promise for long-range charge-transfer applications in photovoltaic devices and molecular electronics.
Hossain, Mohammad Mosharraf +4 more
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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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A Molecular-Orbital Model for Amorphous Group IV Semiconductors
Active and Passive Electronic Components, 1997 A theoretical model based on standard molecular-orbital theory and extended Hückel approach is proposed. This model is valid for amorphous group IV semiconductors and represents a substantial improvement of the state of the art.
M. A. Grado-Caffaro, M. Grado-Caffaro
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