Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Determination of Hyperfine Coupling Constants of Fluorinated Diphenylacetylene Radical Anions by Magnetic Field-Affected Reaction Yield Spectroscopy. / Sannikova, Victoria A.; Davydova, Maria P.; Sherin, Peter S. и др.
в: Journal of Physical Chemistry A, Том 123, № 2, 17.01.2019, стр. 505-516.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Determination of Hyperfine Coupling Constants of Fluorinated Diphenylacetylene Radical Anions by Magnetic Field-Affected Reaction Yield Spectroscopy
AU - Sannikova, Victoria A.
AU - Davydova, Maria P.
AU - Sherin, Peter S.
AU - Babenko, Simon V.
AU - Korolev, Valeri V.
AU - Stepanov, Alexander A.
AU - Nikul'Shin, Pavel V.
AU - Kalneus, Evgeny V.
AU - Vasilevsky, Sergei F.
AU - Benassi, Enrico
AU - Melnikov, Anatoly R.
PY - 2019/1/17
Y1 - 2019/1/17
N2 - 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 AHF values. Simple relationships between the positions of resonance MARY lines and the AHF values were established from the analysis of the different Hamiltonian block contributions to the MARY spectrum. The obtained experimental AHF values are in agreement with the results of quantum chemical calculations at the density functional theory level.
AB - 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 AHF values. Simple relationships between the positions of resonance MARY lines and the AHF values were established from the analysis of the different Hamiltonian block contributions to the MARY spectrum. The obtained experimental AHF values are in agreement with the results of quantum chemical calculations at the density functional theory level.
KW - ELECTRON-SPIN POLARIZATION
KW - OPTICAL-DETECTION
KW - ION-PAIRS
KW - RECOMBINATION FLUORESCENCE
KW - INTRAMOLECULAR DYNAMICS
KW - MARY SPECTROSCOPY
KW - QUANTUM COHERENCE
KW - ESR-SPECTRA
KW - RESONANCE
KW - SYSTEMS
UR - http://www.scopus.com/inward/record.url?scp=85059757031&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.8b10306
DO - 10.1021/acs.jpca.8b10306
M3 - Article
C2 - 30566354
AN - SCOPUS:85059757031
VL - 123
SP - 505
EP - 516
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 2
ER -
ID: 18108858