Inter- and intramolecular hydrogen bonds – Structures of 1-methylpyrrole-2-carboxamide and 1-hydroxypyrrole-2-carboxamide - University of Regensburg Publication Server

URN to cite this document:: urn:nbn:de:bvb:355-epub-118334
DOI to cite this document:: 10.5283/epub.11833

Grabowski, S. J. ; Palusiak, M.

; Dubis, A. T. ; Pfitzner, Arno

; Zabel, M.

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

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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; ...