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Determination of Hyperfine Coupling Constants of Fluorinated Diphenylacetylene Radical Anions by Magnetic Field-Affected Reaction Yield Spectroscopy
- Source :
- The Journal of Physical Chemistry - Part A; December 2018, Vol. 123 Issue: 2 p505-516, 12p
- Publication Year :
- 2018
-
Abstract
- Magnetic field-affected reaction yield (MARY) spectroscopy is a spin chemistry technique for detecting short-lived radical ions. Having sensitivity to transient species with lifetimes as short as nanoseconds, MARY spectroscopy usually does not provide detailed information on their magnetic resonance parameters, except for simple systems with equivalent magnetic nuclei. In this work, the radical anions of two fluorinated diphenylacetylene derivatives with nonequivalent magnetic nuclei and unknown hyperfine coupling constants (AHF) were investigated by MARY spectroscopy. The MARY spectra were found to be resolved and have resonance lines in nonzero magnetic fields, which are determined by the AHFvalues. Simple relationships between the positions of resonance MARY lines and the AHFvalues were established from the analysis of the different Hamiltonian block contributions to the MARY spectrum. The obtained experimental AHFvalues are in agreement with the results of quantum chemical calculations at the density functional theory level.
Details
- Language :
- English
- ISSN :
- 10895639 and 15205215
- Volume :
- 123
- Issue :
- 2
- Database :
- Supplemental Index
- Journal :
- The Journal of Physical Chemistry - Part A
- Publication Type :
- Periodical
- Accession number :
- ejs47658710
- Full Text :
- https://doi.org/10.1021/acs.jpca.8b10306