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Grabowski, S. J. ; Palusiak, M. ; Dubis, A. T. ; Pfitzner, Arno ; Zabel, M.

Inter- and intramolecular hydrogen bonds – Structures of 1-methylpyrrole-2-carboxamide and 1-hydroxypyrrole-2-carboxamide

Article

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.

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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Details

Item typeArticle
Journal or Publication TitleJournal of Molecular Structure
PublisherELSEVIER SCIENCE BV
Place of PublicationAMSTERDAM
Number of Issue or Book Chapter844-84
Page Rangepp. 173-180
Date2007
Date of publication23 Dec 2009 11:36
InstitutionsChemistry and Pharmacy > Institut für Anorganische Chemie
Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner
Identification Number
ValueType
10.1016/j.molstruc.2007.03.053DOI
KeywordsPI-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 Classification500 Science > 540 Chemistry & allied sciences
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgUnknown
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-118334
Item ID11833

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