Dataset: Unexpected NMR shieldings of sp- and sp2-hybridized carbon atoms in graphyne systems

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Dataset: Unexpected NMR shieldings of sp- and sp2-hybridized carbon atoms in graphyne systems

Description

The input files for the calculation of the NMR schemical shifts of graphyne systems. Results originally published in an article Physical Chemistry Chemical Physics, 24, 25513-25521 (2022); DOI: 10.1039/D2CP03837D. Data are available upon request from the authors.
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Year of publication

2022

Authors

University of Oulu

NMR-spektroskopia

Petr Stepanek - Creator, Publisher

Other information

Fields of science

Physical sciences; Chemical sciences

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

Keywords

NMR, quantum-chemical calculations, carbon nanomaterials, graphynes
Dataset: Unexpected NMR shieldings of sp- and sp2-hybridized carbon atoms in graphyne systems - Research.fi