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Updated: Feb 4, 2026

Interactive Molecular Model Assembly with 3D Printing
Published on: August 13, 2020
Role of weak C-H...O and strong N-H...O intermolecular interactions on the high-symmetry molecular packing of
Fernando García-Reyes1, Adolfo C Fantoni1, Máximo Barón2
1IFLP (CONICET, CCT-La Plata) - Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 115 y 49, 1900 La Plata, Argentina.
Abstract:
An unpredicted fourfold screw N-H...O hydrogen bond C(4) motif in a primary dicarboxamide (trans-cyclohexane-1,4-dicarboxamide, C8H14N2O2) was investigated by single-crystal X-ray diffraction and IR and Raman spectroscopies. Electron-density topology and intermolecular energy analyses determined from ab initio calculations were employed to examine the influence of weak C-H...O hydrogen-bond interactions on the peculiar arrangement of molecules in the tetragonal P43212 space group. In addition, the way in which the co-operative effects of those weak bonds might modify their relative influence on molecular packing was estimated from cluster calculations. Based on the results, a structural model is proposed which helps to rationalize the unusual fourfold screw molecular arrangement.
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