XSophe-Sophe-XeprView ® . A computer simulation software suite (v. 1.1.3) for the analysis of continuous wave EPR spectra

Hanson, Graeme R.; Gates, K. E.; Noble, Christy; Griffin, Mark; Mitchell, Anthony S.; Benson, Simon

doi:10.1016/j.jinorgbio.2004.02.003

Cited by 260 publications

(281 citation statements)

References 43 publications

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“…All EPR samples were measured 10 min after preparation. The simulated and experimental spectra were visualized with Bruker's Xepr software suite 54 . The experimental spectra were simulated with the computer simulation software packages XSophe-Sophe-XeprView 54 .…”

Section: Methodsmentioning

confidence: 99%

Abiotic methanogenesis from organosulphur compounds under ambient conditions

et al. 2014

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Methane in the environment is produced by both biotic and abiotic processes. Biomethanation involves the formation of methane by microbes that live in oxygen-free environments. Abiotic methane formation proceeds under conditions at elevated temperature and/or pressure. Here we present a chemical reaction that readily forms methane from organosulphur compounds under highly oxidative conditions at ambient atmospheric pressure and temperature. When using iron(II/III), hydrogen peroxide and ascorbic acid as reagents, S-methyl groups of organosulphur compounds are efficiently converted into methane. In a first step, methyl sulphides are oxidized to the corresponding sulphoxides. In the next step, demethylation of the sulphoxide via homolytic bond cleavage leads to methyl radical formation and finally to methane in high yields. Because sulphoxidation of methyl sulphides is ubiquitous in the environment, this novel chemical route might mimic methane formation in living aerobic organisms.

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Section: Methodsmentioning

confidence: 99%

Abiotic methanogenesis from organosulphur compounds under ambient conditions

et al. 2014

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“…1) through sulfur atoms in the cis position, with a C 2 axis along the metal-metal vector. This topology has been observed with dirhenium compounds with di-and tri-thiocarbamate ligands 11 and in one example with 4,5-disulfanyl-1,3-dithiole-2-thionate, (dmit) 2-. 12 The dimensions of the "Re(mnt) 3 3 ], with the average Re(2)-S bond length at 2.3724(9) Å similar to the monometallic species (2.364(1) Å).…”

mentioning

confidence: 67%

“…The X-band EPR spectrum was recorded on a Bruker ELEXSYS E500 spectrometer and simulated using the simulation package XSOPHE. 11 The spectra were simulated using the spin-Hamiltonian:…”

Section: Notes and Referencesmentioning

confidence: 99%

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Unprecedented spin localisation in a metal–metal bonded dirhenium complex

et al. 2015

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“…Fits were performed using the program JulX. Xband EPR spectra were recorded on a Bruker ELEXSYS E500 spectrometer at 293 K and simulations performed using Bruker's Xsophe Program Package [51]. Powder X-ray diffraction was performed on a Bruker D8 instrument with Cu Kα radiation.…”

Section: Physical Measurementsmentioning

confidence: 99%