Heteronuclear Intermolecular Resonance-Assisted Hydrogen Bonds. The Structure of Pyrrole-2-Carboxamide (PyCa)
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https://figshare.com/articles/dataset/Heteronuclear_Intermolecular_Resonance_Assisted_Hydrogen_Bonds_The_Structure_of_Pyrrole_2_Carboxamide_PyCa_/3230242
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资源简介：
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.
创建时间：
2016-05-05
