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Structure and properties of heavy organic residue from coal hydrogenation

Structure and properties of heavy organic residue from coal hydrogenation On the basis of elementary analysis and 13C NMR spectroscopy, as well as the mean molecular mass and the degree of aromatic content, a structural model of bitumen (coal oil) that satisfies experimental data is formulated. The fragmentary composition of the model is determined: alkyl, naphthene, and aromatic components are present. On the basis of the PM6 quantum-chemical method, with geometric optimization of the electronic structure of a hypothetical bitumen molecule from coal hydrogenation, the interatomic distances and ionization potential are calculated. The IR spectrum is proposed. The uppermost occupied molecular orbital is identified. In the approximation of a supermolecule consisting of two molecules, the interplane distances and molecular-interaction energy are determined. The proposed method of investigating the structure and properties of complex organic systems may be used in the development of processing technologies for carbon-bearing materials. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Coke and Chemistry Springer Journals

Structure and properties of heavy organic residue from coal hydrogenation

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References (8)

Publisher
Springer Journals
Copyright
Copyright © 2015 by Allerton Press, Inc.
Subject
Chemistry; Industrial Chemistry/Chemical Engineering
ISSN
1068-364X
eISSN
1934-8398
DOI
10.3103/S1068364X15100038
Publisher site
See Article on Publisher Site

Abstract

On the basis of elementary analysis and 13C NMR spectroscopy, as well as the mean molecular mass and the degree of aromatic content, a structural model of bitumen (coal oil) that satisfies experimental data is formulated. The fragmentary composition of the model is determined: alkyl, naphthene, and aromatic components are present. On the basis of the PM6 quantum-chemical method, with geometric optimization of the electronic structure of a hypothetical bitumen molecule from coal hydrogenation, the interatomic distances and ionization potential are calculated. The IR spectrum is proposed. The uppermost occupied molecular orbital is identified. In the approximation of a supermolecule consisting of two molecules, the interplane distances and molecular-interaction energy are determined. The proposed method of investigating the structure and properties of complex organic systems may be used in the development of processing technologies for carbon-bearing materials.

Journal

Coke and ChemistrySpringer Journals

Published: Jan 27, 2016

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