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Inter- and intramolecular hydrogen bonds – Structures of 1-methylpyrrole-2-carboxamide and 1-hydroxypyrrole-2-carboxamide
Grabowski, S. J., Palusiak, M.
, Dubis, A. T., Pfitzner, Arno
and Zabel, M.
(2007)
Inter- and intramolecular hydrogen bonds – Structures of 1-methylpyrrole-2-carboxamide and 1-hydroxypyrrole-2-carboxamide.
Journal of Molecular Structure (844-84), pp. 173-180.
Date of publication of this fulltext: 23 Dec 2009 11:36
Article
DOI to cite this document: 10.5283/epub.11833
Abstract
The structures of 1-methylpyrrole-2-carboxamide (MPCA) and 1-hydroxypyrrole-2-carboxamide (HPCA) are analyzed, for both structures B3LYP/6-311++G(d,p) calculations were performed on s-cis and s-trans conformations and on monomeric and dimeric forms of these conformers. N-H center dot center dot center dot O hydrogen bonds exist for dimers. The X-ray crystal structure of MPCA is also analyzed; ...
The structures of 1-methylpyrrole-2-carboxamide (MPCA) and 1-hydroxypyrrole-2-carboxamide (HPCA) are analyzed, for both structures B3LYP/6-311++G(d,p) calculations were performed on s-cis and s-trans conformations and on monomeric and dimeric forms of these conformers. N-H center dot center dot center dot O hydrogen bonds exist for dimers. The X-ray crystal structure of MPCA is also analyzed; centrosymmetric dimers of syn conformers connected through N-H center dot center dot center dot O hydrogen bonds exist in crystal structure as well as C-H center dot center dot center dot O intramolecular interactions possessing some of characteristics typical for hydrogen bond. (C) 2007 Elsevier B.V. All rights reserved.
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| Item type | Article | ||||
| Journal or Publication Title | Journal of Molecular Structure | ||||
| Publisher: | ELSEVIER SCIENCE BV | ||||
|---|---|---|---|---|---|
| Place of Publication: | AMSTERDAM | ||||
| Number of Issue or Book Chapter: | 844-84 | ||||
| Page Range: | pp. 173-180 | ||||
| Date | 2007 | ||||
| Institutions | Chemistry and Pharmacy > Institut für Anorganische Chemie Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner | ||||
| Identification Number |
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| Keywords | PI-ELECTRON DELOCALIZATION; PYRROLE-2-CARBOXYLIC ACID; SUPRAMOLECULAR CHEMISTRY; CRYSTAL-STRUCTURES; COVALENT NATURE; AB-INITIO; DENSITY; DIMERS; FORMAMIDE; PATTERNS; hydrogen bonding; AIM theory; critical points; carbonyl group; pyrrole derivatives; binding energy | ||||
| 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 | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-118334 | ||||
| Item ID | 11833 |
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