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Modeling of molecular structure of Upper Freeport coal by using 13C NMR chemical shift calculation

Book ID
104275526
Publisher
Elsevier Science
Year
2002
Weight
126 KB
Volume
43
Category
Article
ISSN
0140-6701

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โœฆ Synopsis

01 Solid fuels (sources, winning, properties) 02/00039 Influence of wet oxidation on the surface area and the porosity of some lignites

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Geometry optimization and GIAO (gauge including atomic orbitals) (13)C NMR chemical shift calculations at Hartree-Fock level, using the 6-31G(d) basis set, are proposed as a tool to be applied in the structural characterization of new organic compounds, thus providing useful support in the interpret