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

SJ Grabowski, M Palusiak, AT Dubis, A Pfitzner…

文献索引：Grabowski, Slawomir J.; Palusiak, Marcin; Dubis, Alina T.; Pfitzner, Arno; Zabel, Manfred Journal of Molecular Structure, 2007 , vol. 844-845, p. 173 - 180

全文：HTML全文

被引用次数: 6

摘要

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⋯ O hydrogen bonds exist for dimers. The X-ray crystal structure of MPCA is also analyzed; centrosymmetric dimers of syn conformers connected through N– ...