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pro vyhledávání: '"Michael J. Raiti"'
Publikováno v:
The Journal of Physical Chemistry A. 103:6351-6359
One-electron reduction of o,o‘-diphenylenebromonium (DPB) and o,o‘-diphenyleneiodonium (DPI) cations in low-temperature glasses produces free radical intermediates whose halogen hyperfine couplings suggest significant spin densities on bromine (0
Autor:
Michael J. Raiti, Michael D. Sevilla
Publikováno v:
The Journal of Physical Chemistry A. 103:1619-1626
The electronic structure and spin density distribution of peroxyl radicals are investigated by density functional theory (DFT) at the B3LYP level. Results found for superoxide anion and tert-butyl peroxyl radicals at a variety of basis sets suggest t