Theoretical investigations on the conversions of cyclic polysulfides to acyclic polysulfide diradicals and subsequent reactions of biological interest

Audran, Gérard; Brémond, Paul; Marque, Sylvain R. A.; Santelli, Maurice

doi:10.1016/j.tet.2017.05.024

Cited by 4 publications

(4 citation statements)

References 70 publications

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“…For the proper thermodynamic evaluation of some hypothetical biological reactions, we calculated the energies and free energies of linear diradicalic sulfur chains (•) S n (•) 1 , at the triplet state, the linear radical-cation sulfur chains S n (•,+) 2 , the polysulfide anions MeS n (−) 4 , and the radical polythiyls MeS n (•) 5 (Figure ). Moreover, we have also studied the polythiazyls 3 .…”

Section: Resultsmentioning

confidence: 99%

“…1 In a recent article, we have computationally analyzed the metabolism of various polysulfur derivatives from an energetic point of view. 2 Elemental sulfur is an essential macronutrient for living organisms and has multiple roles in plant development. It is well-known that some sulfur bacterium can use elemental sulfur as an electron donor for anoxygenic photosynthesis.…”

Section: Introductionmentioning

confidence: 99%

“…In a recent article, we have computationally analyzed the metabolism of various polysulfur derivatives from an energetic point of view . Elemental sulfur is an essential macronutrient for living organisms and has multiple roles in plant development.…”

Section: Introductionmentioning

confidence: 99%

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Power Law Distribution Concerning Absolute Free Energies of Linear Sulfur Chains, Polythiazyls, Polyisoprenes, Linear trans-Polyenes, and Polyynes

2019

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After quantum calculations of absolute free energies of polyatomic sulfur derivatives or hydrocarbon oligomer compounds, we have studied the variations of G n as a function of the number of repeating units n (sulfur atoms or hydrocarbon units, n = 2 to about 60), and observed that these values can be correlated by (a) a nearly perfect linear relationship, G n = An + B (A and B, constants), with a high accuracy which enables an extrapolation for higher values of n, and (b) a power law: and d, constants). From comparison of variations of the C−C bond lengths, we show that the conjugation of trans-polyenes (up to C 60 H 62 ) is more important than for polyynes (up to C 60 H 2 ).

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Power Law Distribution Concerning Absolute Free Energies of Linear Sulfur Chains, Polythiazyls, Polyisoprenes, Linear trans-Polyenes, and Polyynes

2019

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“…Firstly, the monomolecular models of soluble sulfur (S 8 ), insoluble sulfur (IS) and carbon disulfide (CS 2 ) were constructed according to reference [ 12 ]. S 8 is a planar regular octagonal structure, and IS is a polymer chain with 96 S atoms.…”

Section: Model Construction and Simulation Methodsmentioning

confidence: 99%

Molecular Simulation to Explore the Dissolution Behavior of Sulfur in Carbon Disulfide

Cui

Wang²,

Du³

et al. 2022

Molecules

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Soluble sulfur (S8) and insoluble sulfur (IS) have different application fields, and molecular dynamics simulation can reveal their differences in solubility in solvents. It is found that in the simulated carbon disulfide (CS2) solvent, soluble sulfur in the form of clusters mainly promotes the dissolution of clusters through van der Waals interaction between solvent molecules (CS2) and S8, and the solubility gradually increases with the increase in temperature. However, the strong interaction between polymer chains of insoluble sulfur in the form of polymer hinders the diffusion of IS into CS2 solvent, which is not conducive to high-temperature dissolution. The simulated solubility parameter shows that the solubility parameter of soluble sulfur is closer to that of the solvent, which is consistent with the above explanation that soluble sulfur is easy to dissolve.

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Elemental sulfur and cyclic sulfides. Homo- and copolymerizations. Kinetics, thermodynamics and DFT analysis

Penczek,

Cypryk,

Pretula

et al. 2024

Progress in Polymer Science

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Theoretical investigations on the conversions of cyclic polysulfides to acyclic polysulfide diradicals and subsequent reactions of biological interest

Cited by 4 publications

References 70 publications

Power Law Distribution Concerning Absolute Free Energies of Linear Sulfur Chains, Polythiazyls, Polyisoprenes, Linear trans-Polyenes, and Polyynes

Power Law Distribution Concerning Absolute Free Energies of Linear Sulfur Chains, Polythiazyls, Polyisoprenes, Linear trans-Polyenes, and Polyynes

Molecular Simulation to Explore the Dissolution Behavior of Sulfur in Carbon Disulfide

Elemental sulfur and cyclic sulfides. Homo- and copolymerizations. Kinetics, thermodynamics and DFT analysis

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