| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394411 | Computational and Theoretical Chemistry | 2013 | 8 Pages |
Abstract
⺠Ab initio and DFT calculations on the CHâ¯NC hydrogen bond in thiophene-based molecules. ⺠The hydrogen bond interaction is weak but distinguishable from pure van der Waals interactions. ⺠The influence of substitution is largest in the methoxy-substituted 1-cyano-thiophene dimer. ⺠The highly local character of the hydrogen bond in DCNDBQT chains is demonstrated. ⺠The structure and the electronic properties of the monomer and the oligomer are similar.
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Authors
Regina Luschtinetz, Sibylle Gemming, Gotthard Seifert,