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

Authors
Journal
Journal of Molecular Structure
0022-2860
Publisher
Elsevier
Publication Date
Identifiers
DOI: 10.1016/j.molstruc.2007.03.053
Keywords
  • Hydrogen Bonding
  • Aim Theory
  • Critical Points
  • Carbonyl Group
  • Pyrrole Derivatives
  • Binding Energy

Abstract

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⋯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⋯O hydrogen bonds exist in crystal structure as well as C–H⋯O intramolecular interactions possessing some of characteristics typical for hydrogen bond.

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