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  • Title: Heteronuclear intermolecular resonance-assisted hydrogen bonds. The structure of pyrrole-2-carboxamide (PyCa).
    Author: Grabowski SJ, Dubis AT, Palusiak M, Leszczynski J.
    Journal: J Phys Chem B; 2006 Mar 30; 110(12):5875-82. PubMed ID: 16553393.
    Abstract:
    The crystal and molecular structure of pyrrole-2-carboxamide (PyCa) determined by single crystal X-ray diffraction is presented. Molecular conformations of PyCa are also analyzed by FT-IR and NMR techniques. Additionally DFT calculations at the B3LYP/6-311++G(d,p) level of approximation are performed for dimers of PyCa and for related species. The existence of two tautomeric forms for the analyzed dimers differing in H-bond motifs, N-H...O or O-H...N, is studied. The geometrical and energetic features of such H-bonds show that these interactions may be classified as intermolecular resonance-assisted hydrogen bonds. Additionally the Bader theory is applied to determine and to analyze bond critical points.
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