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The C form of n-hexadecanoic acid
Evelyn Moreno1, Raquel Cordobilla, Teresa Calvet
1Departament de Cristal.lografia, Universitat de Barcelona, Martí i Franquès s/n, E-08028 Barcelona, Spain.
Summary
This study reveals how C16H32O2 molecules form dimers via hydrogen bonds, arranging into bilayers with specific crystal packing. The alkyl chain conformation and carboxyl group behavior suggest potential cis-trans tautomerism.
Area of Science:
- Crystallography
- Molecular Chemistry
- Supramolecular Chemistry
Background:
- Understanding molecular arrangements is key to material properties.
- Hydrogen bonding plays a crucial role in self-assembly.
- Alkyl chain conformation influences packing and physical characteristics.
Purpose of the Study:
- To elucidate the crystal structure of C16H32O2.
- To investigate the intermolecular interactions and packing motifs.
- To analyze the conformational preferences of the alkyl chain and carboxyl group.
Main Methods:
- Single-crystal X-ray diffraction analysis.
- Analysis of hydrogen bonding networks.
- Conformational analysis of the alkyl chain and functional groups.
Main Results:
- C16H32O2 molecules form dimers mediated by O-H...O hydrogen bonds.
- Dimers are organized into bilayers parallel to the (100) crystallographic plane.
- Alkyl C-C bonds exhibit predominantly antiperiplanar (trans) conformations, with minor deviations near hydrogen bonds.
- Similar carboxyl C-O bond distances suggest cis-trans tautomerism.
Conclusions:
- The crystal structure of C16H32O2 is characterized by hydrogen-bonded dimers arranged in bilayers.
- The observed conformations and bond distances provide insights into molecular behavior and potential tautomerism.
- This structural information is fundamental for understanding the solid-state properties of C16H32O2.