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2010•Башкирский химический журналRequires access

Исследование характеристик электронной структуры нефтяных смол и асфальтенов

М. Ю. Доломатов, С. А. Шуткова, С. В. Дезорцев

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Abstract

Significant characteristics of electron structure ionization potential (IP) and electron affinity (EA), and then they are the parameters characterizing of donor-acceptor properties of petroleum resins and asphaltens are calculated. Energy of the highest occupied molecular orbital (the HOMO), E LUMO is the energy of the lowest unoccupied orbital (the LUMO) have been calculated of quantum chemistry method ab initio RHF/3-21G**. The ionization energies and electron affinity of asphalt-resins substances (ARS) model fragments was estimated on the empirical equation. The Suppositions were confirmed, that of polycyclic free radical fragments ARS are organic semiconductor.

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What this paper is about

Significant characteristics of electron structure ionization potential (IP) and electron affinity (EA), and then they are the parameters characterizing of donor-acceptor properties of petroleum resins and asphaltens are calculated. Energy of the highest occupied molecular orbital (the HOMO), E LUMO is the energy of the lowest unoccupied orbital (the LUMO) have been calculated of quantum chemistry method ab initio RHF/3-21G**. The ionization energies and electron affinity of asphalt-resins substances (ARS) model fragments was estimated on the empirical equation. The Suppositions were confirmed, that of polycyclic free radical fragments ARS are organic semiconductor.

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Available abstract

Significant characteristics of electron structure ionization potential (IP) and electron affinity (EA), and then they are the parameters characterizing of donor-acceptor properties of petroleum resins and asphaltens are calculated. Energy of the highest occupied molecular orbital (the HOMO), E LUMO is the energy of the lowest unoccupied orbital (the LUMO) have been calculated of quantum chemistry method ab initio RHF/3-21G**. The ionization energies and electron affinity of asphalt-resins substances (ARS) model fragments was estimated on the empirical equation. The Suppositions were confirmed, that of polycyclic free radical fragments ARS are organic semiconductor.

Key concepts: HOMO/LUMO, Ionization energy, Electron affinity (data page), Chemistry, Ab initio, Ionization, Molecular orbital, Computational chemistry

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Исследование характеристик электронной структуры нефтяных смол и асфальтенов — Research Paper | ScholarLens