Triethyl-ammonium 2,4-dinitro-phenyl-barbiturate
Doraisamyraja Kalaivani1, Rangasamy Malarvizhi
1PG and Research Department of Chemistry, Seethalakshmi Ramaswami College, Tiruchirappalli 620 002, Tamil Nadu, India.
Summary
This study details the molecular salt triethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrim-idin-4-olate. The crystal structure reveals hydrogen bonds linking the cation and anion, forming specific ring motifs.
Area of Science:
- Crystallography
- Supramolecular Chemistry
- Organic Chemistry
Background:
- Molecular salts are crucial in various chemical applications.
- Understanding hydrogen bonding in crystal structures is key to predicting material properties.
- Barbiturate derivatives exhibit diverse chemical behaviors.
Purpose of the Study:
- To characterize the crystal structure of the molecular salt triethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrim-idin-4-olate.
- To investigate the hydrogen bonding interactions within the crystal lattice.
- To identify and describe the supramolecular motifs formed by the barbiturate rings.
Main Methods:
- Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
- Analysis of intermolecular interactions, specifically hydrogen bonds (N-H⋯O), was performed.
- Topological analysis was used to characterize the observed ring motifs.
Main Results:
- The crystal structure of triethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrim-idin-4-olate was successfully elucidated.
- A significant N-H⋯O hydrogen bond was identified between the triethylammonium cation and the pyrimidine-olate anion.
- Centrosymmetric R(2)(2)(8) ring motifs were observed, formed by pairs of hydrogen-bonded barbiturate rings.
Conclusions:
- The study provides a detailed structural analysis of a novel molecular salt.
- The identified hydrogen bonding network plays a critical role in the self-assembly of the crystal structure.
- The formation of specific supramolecular motifs highlights the predictable nature of hydrogen bonding in organic crystal engineering.
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