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Theoretical study on intra-molecule interactions in TKX-50.

Chunhai Yang1, Xue Li2, Ning Zhou2

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Summary
This summary is machine-generated.

This study reveals five types of intramolecular weak interactions in TKX-50, including H bonds and O-N bonds, crucial for its bis-tetrazole ring stability. Conformation II exhibits a quasi-covalent bond, enhancing stability and influencing decomposition pathways.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Quantum chemistry

Background:

  • Understanding weak interactions is key to predicting molecular behavior and stability.
  • The TKX-50 molecule's structure and interactions are of interest for energetic materials.
  • Crystal cell conformations provide a basis for gas-state interaction analysis.

Purpose of the Study:

  • To deeply understand the weak interactions within gaseous TKX-50 conformations.
  • To analyze and compare intramolecular weak interactions in two distinct TKX-50 conformations.
  • To elucidate the role of these interactions in molecular stability and decomposition.

Main Methods:

  • Density Functional Theory (DFT) calculations (B3LYP/6-311g(d,p) and M06-2X/ma-TZVPP levels).
  • Analysis of weak interactions using Interaction Region Indicator (IRI), topological basin analysis, and ETS-NOCV theory.
  • Utilized Multiwfn code for detailed computational analysis.

Main Results:

  • Identified five types of intramolecular weak interactions in both conformations: two H bonds, two intra-ring interactions, and one O-N bond.
  • These interactions stabilize the nearly coplanar bis-tetrazole ring in TKX-50.
  • Conformation II displays a significant H transfer and a quasi-covalent bond, leading to lower energy and greater stability compared to conformation I.

Conclusions:

  • Weak interactions, particularly the quasi-covalent bond in conformation II, are critical for TKX-50's structural integrity and stability.
  • The distinct interaction patterns between conformations influence their energetic properties and potential decomposition mechanisms.
  • The study provides insights into the order of H bond breaking during combustion decomposition of TKX-50.