Synthesis of Bridged Tetrazoles with Promising Properties and Potential Applications by a One‐Step Finkelstein Reaction

Chemistry - A European Journal, Journal Year: 2023, Volume and Issue: 30(1)

Published: Oct. 16, 2023

Numerous nitramine bridged compounds which show promising combinations of properties have already been identified in the area energetic materials. In this work, four new nitrazapropane tetrazoles, as well trinitrazaheptane tetrazoles and three oxapropane were synthesized fully characterized. These can all be by a simple, one-step synthesis using Finkelstein conditions. All these materials characterized NMR spectroscopy, single crystal X-ray diffraction, vibrational analysis elemental analysis. The thermal behaviour was studied differential (DTA) partly thermogravimetric (TGA). BAM standard method used to determine sensitivities towards impact (IS) friction (FS). enthalpies formation calculated at CBS-4M level, performances EXPLO5 (V6.06.01) computer code. compared each other known material RDX. Moreover, iron(II) copper(II) perchlorate complexes with 1,3-bis-1,1-tetrazolylnitrazapropane ligand prepared investigated.

Language: Английский

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Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy

The Journal of Chemical Physics, Journal Year: 2023, Volume and Issue: 159(12)

Published: Sept. 26, 2023

A new approach for obtaining interacting quantum atoms-defined components of binding energy intermolecular interactions, which bypasses the use standard six-dimensional integrals and two-particle reduced density matrix (2-RDM) reconstruction, is proposed. To examine this approach, three datasets calculated within functional theory framework using def2-TZVP basis have been explored. The first two, containing 53 weakly bound bimolecular associates 13 molecular clusters taken from crystal, were used in protocol refinement, third one other 20 cluster systems served as a validation reference. In addition, to verify performance proposed on an exact 2-RDM, calculations coupled formalism performed part set cc-pVTZ set. process optimization parametric model considered, role various contributions formation non-covalent interactions discussed with regard obtained trends.

Language: Английский

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Divergent oriented synthesis of 2H-1,2,3-triazoles via rearrangement of furoxanylhydrazones

Mendeleev Communications, Journal Year: 2023, Volume and Issue: 33(6), P. 764 - 766

Published: Nov. 1, 2023

Language: Английский

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Design of N–N ylide bond-based high energy density materials: a theoretical survey

RSC Advances, Journal Year: 2024, Volume and Issue: 14(7), P. 4456 - 4460

Published: Jan. 1, 2024

Our work, for the first time, describes possibility of designing structures with a fourth type homonuclear N–N bond (besides >NN<, –NN–, and NN) to serve as energetic materials.

Language: Английский

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Synthesis of hybrid molecules based on thioglycolurils and 1,2,5-oxadiazoles via the Eschenmoser sulfide contraction

Mendeleev Communications, Journal Year: 2024, Volume and Issue: 34(1), P. 122 - 125

Published: Jan. 1, 2024

Language: Английский

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