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Intramolecular H···H Interactions for the crystal structures of (4-((E)but-1-enyl)-2,6-dimethoxyphenylpyridine-3-carboxylate and (4-((E)pent-1-enyl)-2,6-dimethoxyphenylpyridine-3-carboxylate; DFT calculations on modelled styrene derivatives
Grabowski, Slawomir J., Palusiak, Marcin
, Dubis, Alina T., Zabel, Manfred und Pfitzner, Arno
(2004)
Intramolecular H···H Interactions for the crystal structures of (4-((E)but-1-enyl)-2,6-dimethoxyphenylpyridine-3-carboxylate and (4-((E)pent-1-enyl)-2,6-dimethoxyphenylpyridine-3-carboxylate; DFT calculations on modelled styrene derivatives.
The Journal of Physical Chemistry B (108), S. 1831-1837.
Veröffentlichungsdatum dieses Volltextes: 23 Dez 2009 11:36
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.11798
Zusammenfassung
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 ...
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.
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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | The Journal of Physical Chemistry B | ||||
| Verlag: | AMER CHEMICAL SOC | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | WASHINGTON | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 108 | ||||
| Seitenbereich: | S. 1831-1837 | ||||
| Datum | 2004 | ||||
| Institutionen | Chemie und Pharmazie > Institut für Anorganische Chemie > Lehrstuhl Prof. Dr. Arno Pfitzner | ||||
| Identifikationsnummer |
| ||||
| Stichwörter / Keywords | UNCONVENTIONAL HYDROGEN-BONDS; AB-INITIO CALCULATIONS; DIHYDROGEN BONDS; ELECTRON-DENSITY; COMPLEXES; ISOMERS; MICE; | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Unbekannt / Keine Angabe | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-117987 | ||||
| Dokumenten-ID | 11798 |
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