Grabowski, Sławomir J. and Pfitzner, Arno and Zabel, Manfred and Dubis, Alina T. and Palusiak, Marcin (2004) Intramolecular H center dot center dot center dot H interactions for the crystal structures of [4-((E)-but-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate and [4-((E)-pent-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate; DFT calculations on modeled styrene derivatives. JOURNAL OF PHYSICAL CHEMISTRY B, 108 (6). pp. 1831-1837. ISSN 1520-6106, 1520-5207
Full text not available from this repository.Abstract
The crystal and molecular structures of [4-((E)-but-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate (BDMP) and [4-((E)-pent-l-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate (PDMP) are investigated by low-temperature X-ray diffraction measurements. The geometries of these molecules indicate that intramolecular dihydrogen bonds may exist for these structures. The use of the Bader theory supports this statement. To analyze the nature of such interactions, model calculations on styrene and its derivatives have been performed at B3LYP/6-311++G** level of theory.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | UNCONVENTIONAL HYDROGEN-BONDS; AB-INITIO CALCULATIONS; DIHYDROGEN BONDS; ELECTRON-DENSITY; COMPLEXES; ISOMERS; MICE; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 22 Jul 2021 10:27 |
| Last Modified: | 22 Jul 2021 10:27 |
| URI: | https://pred.uni-regensburg.de/id/eprint/37996 |
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