How Do Strain and Steric Interactions Affect the Reactions of Aromatic Compounds with Free Radicals? Characterization of the Radicals Formed by Muonium Addition top-Xylene and [2.2]Paracyclophane by DFT Calculations and Muon Spin Spectroscopy

2012 ◽  
Vol 116 (29) ◽  
pp. 7765-7772 ◽  
Author(s):  
Iain McKenzie ◽  
Robert Scheuermann ◽  
Kamil Sedlak
Keyword(s):  
Free Radicals ◽  
Dft Calculations ◽  
Aromatic Compounds ◽  
Muon Spin ◽  
Steric Interactions ◽  
Muon Spin Spectroscopy

scholarly journals Characterization of free radicals in clathrate hydrates of pyrrole, thiophene, and isoxazole by muon spin spectroscopy

2018 ◽  
Vol 96 (2) ◽  
pp. 217-225 ◽  
Author(s):  
Mina Mozafari ◽  
Lalangi Chandrasena ◽  
Iain McKenzie ◽  
Kerim Samedov ◽  
Paul W. Percival
Keyword(s):  
Free Radicals ◽  
Muon Spin ◽  
Carbon Dioxide Sequestration ◽  
Clathrate Hydrates ◽  
Pure Liquid ◽  
Guest Molecules ◽  
Hyperfine Constants ◽  
Potential Applications ◽  
Muon Spin Spectroscopy

Gas hydrates have long been of interest to the petrochemical industry, but there has been growing interest in potential applications for carbon dioxide sequestration and hydrogen storage. This has prompted many fundamental studies of structure and host–guest interactions, but there has been relatively little investigation of chemical reactions of the guest molecules. In previous work, we have shown that it is possible to use muon spin spectroscopy to characterize H atom like muonium and muoniated free radicals formed in clathrate hydrates. Muonium (Mu) forms in clathrate hydrates of cyclopentane and tetrahydrofuran, whereas furan and its dihydro derivatives form radicals. The current work extends studies to clathrates hydrates of other five-membered heterocycles: thiophene, pyrrole, and isoxazole. All form structure II hydrates. In addition to the clathrates, pure liquid samples of the heterocycles were studied to aid in the assignment of radical signals and for comparison with the enclathrated radicals. Similar to furan, two distinct radicals are formed when Mu reacts with thiophene and pyrrole. However, only one muoniated radical was detected from isoxazole. Muon, proton, and nitrogen hyperfine constants were determined and compared with values predicted by DFT calculations to aid the structure assignments. The results show that Mu adds preferentially to the carbon adjacent to the heteroatom in thiophene and pyrrole and to the carbon adjacent to oxygen in isoxazole. The same radicals are formed in clathrates, but the spectra have broader signals, suggesting slower tumbling. Furthermore, additional signals in the avoided level-crossing spectra indicate anisotropy consistent with restricted motion of the radicals in the clathrate cages.

scholarly journals Characterization of Free Radicals in Clathrate Hydrates of Furan, 2,3-Dihydrofuran, and 2,5-Dihydrofuran by Muon Spin Spectroscopy

2016 ◽  
Vol 120 (43) ◽  
pp. 8521-8528 ◽  
Author(s):  
Mina Mozafari ◽  
Jean-Claude Brodovitch ◽  
Lalangi Chandrasena ◽  
Paul W. Percival
Keyword(s):  
Free Radicals ◽  
Muon Spin ◽  
Clathrate Hydrates ◽  
Muon Spin Spectroscopy

Organic Free Radicals in Clathrate Hydrates Investigated by Muon Spin Spectroscopy

2014 ◽  
Vol 118 (7) ◽  
pp. 1162-1167 ◽  
Author(s):  
Paul W. Percival ◽  
Mina Mozafari ◽  
Jean-Claude Brodovitch ◽  
Lalangi Chandrasena
Keyword(s):  
Free Radicals ◽  
Muon Spin ◽  
Clathrate Hydrates ◽  
Muon Spin Spectroscopy

Organic Free Radicals in Superheated Water Studied by Muon Spin Spectroscopy

2005 ◽  
Vol 127 (39) ◽  
pp. 13714-13719 ◽  
Author(s):  
Paul W. Percival ◽  
Jean-Claude Brodovitch ◽  
Khashayar Ghandi ◽  
Brett M. McCollum ◽  
Iain McKenzie
Keyword(s):  
Free Radicals ◽  
Muon Spin ◽  
Superheated Water ◽  
Muon Spin Spectroscopy

Free Radicals of N-Donor-Stabilized Silicon(II) Compounds Probed by Muon Spin Spectroscopy

2015 ◽  
Vol 34 (14) ◽  
pp. 3532-3537 ◽  
Author(s):  
Kerim Samedov ◽  
Robert West ◽  
Paul W. Percival ◽  
Jean-Claude Brodovitch ◽  
Lalangi Chandrasena ◽  
...  
Keyword(s):  
Free Radicals ◽  
Muon Spin ◽  
Muon Spin Spectroscopy

scholarly journals Quantum effects in muon spin spectroscopy within the stochastic self-consistent harmonic approximation

2019 ◽  
Vol 3 (7) ◽  
Author(s):  
Ifeanyi John Onuorah ◽  
Pietro Bonfà ◽  
Roberto De Renzi ◽  
Lorenzo Monacelli ◽  
Francesco Mauri ◽  
...  
Keyword(s):  
Muon Spin ◽  
Harmonic Approximation ◽  
Quantum Effects ◽  
Self Consistent ◽  
Muon Spin Spectroscopy
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