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Updated: Jun 1, 2026
04:51
Synthesis of Triazole and Tetrazole-Functionalized Zr-Based Metal-Organic Frameworks Through Post-Synthetic Ligand Exchange
Published on: June 23, 2023
1-Chloro-methyl-1H-1,2,3-benzotriazole
Summary
This study details the crystal structure of a chlorinated benzotriazole compound. Molecules form chains via intermolecular hydrogen bonds, revealing key structural and bonding characteristics.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Benzotriazole derivatives are important in various chemical applications.
- Understanding the solid-state structure of such compounds is crucial for predicting their properties.
- The specific compound C(7)H(6)ClN(3) was selected for structural investigation.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(7)H(6)ClN(3).
- To analyze the planarity of the benzotriazole ring and its orientation relative to the benzene ring.
- To identify and describe intermolecular interactions in the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, bond angles, and dihedral angles provided insights into molecular geometry.
- Intermolecular interactions, specifically hydrogen bonds, were identified using crystallographic data.
Main Results:
- The benzotriazole ring in C(7)H(6)ClN(3) exhibits near planarity (maximum deviation of 0.0110(15) Å).
- A small dihedral angle (0.46(8)°) was observed between the benzotriazole and benzene rings.
- Intermolecular C-H⋯N hydrogen bonds link molecules into chains along the crystallographic c axis.
Conclusions:
- The crystal structure of C(7)H(6)ClN(3) reveals a planar benzotriazole moiety with slight deviation.
- The observed hydrogen bonding network dictates the formation of one-dimensional chains in the solid state.
- This structural information contributes to the understanding of chlorinated benzotriazole derivatives and their supramolecular assembly.
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