The curious case of S4N4 − A reinvestigation

Al-Yassiri, Muntadar A.H.; Puchta, Ralph

doi:10.1016/j.comptc.2024.114828

Computational and Theoretical Chemistry

2024

DOI: 10.1016/j.comptc.2024.114828

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The curious case of S4N4 − A reinvestigation

Muntadar A.H. Al-Yassiri,

Ralph Puchta

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2024

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Dissociation Without Detonation: A DFT Analysis of the Thermally Induced Fragmentation of Binary Sulfur–Nitrogen Rings and Cages

Chivers,

Oakley

2024

Inorg. Chem.

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Potential thermal dissociation pathways available to binary sulfur nitrides have been explored by density functional theory methods, and the results interpreted in terms of their known thermochemical behavior. The cyclic cation/anion pair S 3 N 3 ± both undergo concerted (4 + 2) cycloreversions to afford the 3membered thiadiazirine ring c-NSN and, respectively, the SNS ± cation/anions. A similar pathway has been identified for S 4 N 2 , leading to S 3 and c-NSN. More complex multistep routes for the elimination of c-NSN have been identified for the bicyclic cation/ anion pair S 4 N 5 ± , as well as for the neutral cage structures S 4 N 4 and S 5 N 6 . For the S 4 N 5 + cation a transition state for competing skeletal scrambling via a 1,3-nitrogen σ-bond shift has been located. For the multiply charged cations S 3 N 2 2+ and S 4 N 4 2+ , dissociation mechanisms are driven by charge repulsion effects, affording SNS + /SN + and S 3 N 3 + /SN + respectively. Channels leading to loss of NS + from the cyclic cation species S 4 N 3 + and S 5 N 5 + have also been examined, and the possible role of open-chain and cyclic S 3 N 2based intermediates in the formation of S 2 N 2 during the thermal cracking of S 4 N 4 over silver wool is explored.

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Dissociation Without Detonation: A DFT Analysis of the Thermally Induced Fragmentation of Binary Sulfur–Nitrogen Rings and Cages

Chivers,

Oakley

2024

Inorg. Chem.

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show abstract

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The curious case of S4N4 − A reinvestigation

Cited by 1 publication

References 54 publications

Dissociation Without Detonation: A DFT Analysis of the Thermally Induced Fragmentation of Binary Sulfur–Nitrogen Rings and Cages

Dissociation Without Detonation: A DFT Analysis of the Thermally Induced Fragmentation of Binary Sulfur–Nitrogen Rings and Cages

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