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- Title
ESR and calculations on electronic structure of phenalenyl and phenalenyl derivative radicals.
- Authors
Piccinato, Marilene Turini; Costa, Marcello Ferreira; Ota, André Tsutomu; Guedes, Carmen Luísa Barbosa; Di Mauro, Eduardo
- Abstract
Calculations on electronic structure of the perinaphthenyl radical and phenalenyl derivative radicals responsible for the composition of the ESR spectrum of marine diesel under heating were performed to obtain support for the experimental ESR results. The parameters calculated were the hyperfine coupling constants ( A), which were then used for comparison with the experimental data. The energy-minimized structures were obtained using the density functional theory method. In all cases, the symmetry system was taken into account in theoretical calculations. The differences between experimental and theoretical values were below 7% for nearest hydrogens in molecules, named hyperfine coupling constant A (first neighbors) and 18% for farthest hydrogens atoms named hyperfine coupling constants A′ (second neighbors), for all structures analyzed. Copyright © 2014 John Wiley & Sons, Ltd.
- Subjects
ELECTRON paramagnetic resonance spectroscopy; ELECTRONIC structure; PHENALENYL radicals; FREE radicals; HYPERFINE interactions; HYPERFINE coupling; MARINE diesel motors; FUEL systems
- Publication
Magnetic Resonance in Chemistry, 2015, Vol 53, Issue 2, p99
- ISSN
0749-1581
- Publication type
Article
- DOI
10.1002/mrc.4140