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Updated: Jun 1, 2026
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Palladium N-Heterocyclic Carbene Complexes: Synthesis from Benzimidazolium Salts and Catalytic Activity in Carbon-carbon Bond-forming Reactions
Published on: July 30, 2017
1-Chloro-meth-yl-3-nitro-benzene.
Summary
This study analyzes the molecular structure of C(7)H(6)ClNO(2), revealing twisted nitro and chloro-methyl groups relative to the benzene ring. These molecules form corrugated sheets in the crystal structure through weak intermolecular interactions.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- Benzene derivatives with nitro and chloro-methyl substituents present interesting structural challenges due to potential steric and electronic interactions.
Purpose of the Study:
- To elucidate the detailed molecular geometry of the title compound, C(7)H(6)ClNO(2).
- To investigate the intermolecular interactions governing the crystal packing of this molecule.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the precise atomic coordinates and bond parameters.
- Analysis of dihedral angles was performed to quantify the deviation of substituents from the benzene ring plane.
- Intermolecular interactions, specifically C-H⋯O hydrogen bonds, were identified and analyzed.
Main Results:
- The nitro group and chloro-methyl group exhibit significant twists from the benzene ring plane, with dihedral angles of 8.2° and 67.55°, respectively.
- The crystal structure is characterized by weak intermolecular C-H⋯O interactions.
- These interactions lead to the formation of corrugated sheets running parallel to the bc plane in the crystal lattice.
Conclusions:
- The non-planar conformation of the title molecule is a key feature of its solid-state structure.
- Weak intermolecular forces play a significant role in organizing molecules in the crystal, influencing bulk properties.
- The findings provide a foundation for further studies on structure-property relationships in related compounds.
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