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ChemInform Abstract: Validation of Structural Proposals by Substructure Analysis and 13C NMR Chemical Shift Prediction.

โœ Scribed by Jens Meiler; Erdogan Sanli; Jochen Junker; Reinhard Meusinger; Thomas Lindel; Martin Will; Walter Maier; Matthias Koeck


Publisher
John Wiley and Sons
Year
2010
Weight
27 KB
Volume
33
Category
Article
ISSN
0931-7597

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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