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

URN to cite this document:

urn:nbn:de:bvb:355-epub-117987 Copy

DOI to cite this document:

10.5283/epub.11798 Copy

Grabowski, Slawomir J. ; Palusiak, Marcin ; Dubis, Alina T. ; Zabel, Manfred ; Pfitzner, Arno

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Date of publication of this fulltext: 23 Dec 2009 11:36

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Details

Item type:	Article
Journal or Publication Title:	The Journal of Physical Chemistry B
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
Number of Issue or Book Chapter:	108
Page Range:	pp. 1831-1837
Date:	2004
Institutions:	Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner
Identification Number:	Value Type 10.1021/jp0351829 DOI
Keywords:	UNCONVENTIONAL HYDROGEN-BONDS; AB-INITIO CALCULATIONS; DIHYDROGEN BONDS; ELECTRON-DENSITY; COMPLEXES; ISOMERS; MICE;
Dewey Decimal Classification:	500 Science > 540 Chemistry & allied sciences
Status:	Published
Refereed:	Yes, this version has been refereed
Created at the University of Regensburg:	Unknown
Item ID:	11798

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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 ...

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.

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Metadata last modified: 29 Sep 2021 07:31

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