Determination of Hyperfine Coupling Constants of Fluorinated Diphenylacetylene Radical Anions by Magnetic Field-Affected Reaction Yield Spectroscopy

Determination of Hyperfine Coupling Constants of Fluorinated Diphenylacetylene Radical Anions by Magnetic Field-Affected Reaction Yield Spectroscopy Full article

Journal

Journal of Physical Chemistry A
ISSN: 1089-5639

Output data

Year: 2019, Volume: 123, Number: 2, Pages: 505-516 Pages count : 12 DOI: 10.1021/acs.jpca.8b10306

Authors

Sannikova Victoria A. ^1,2 , Davydova Maria P. ^1,4 , Sherin Peter S. ^2,3 , Babenko Simon V. ¹ , Korolev Valeri V. ¹ , Stepanov Alexander A. ^1,2 , Nikul'shin Pavel V. ⁵ , Kalneus Evgeny V. ¹ , Vasilevsky Sergei F. ^1,2 , Benassi Enrico ^2,6 , Melnikov Anatoly R. ^1,2

Affiliations

1	(Данные Web of science) Inst Chem Kinet & Combust SB RAS, 3 Inst Skaya Str, Novosibirsk 630090, Russia
2	(Данные Web of science) Novosibirsk State Univ, 2 Pirogova Str, Novosibirsk 630090, Russia
3	(Данные Web of science) Int Tomog Ctr, 3a,Inst Skaya Str, Novosibirsk 630090, Russia
4	(Данные Web of science) AV Nikolaev Inst Inorgan Chem SB RAS, 3 Akademika Lavrentieva Ave, Novosibirsk 630090, Russia
5	(Данные Web of science) NN Vorozhtsov Novosibirsk Inst Organ Chem SB RAS, 9 Akademika Lavrentieva Ave, Novosibirsk 630090, Russia
6	(Данные Web of science) Hexi Univ, Dept Chem, Zhangye 734000, Peoples R China

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 (A(HF)) 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 A(HF) values. Simple relationships between the positions of resonance MARY lines and the A(HF) values were established from the analysis of the different Hamiltonian block contributions to the MARY spectrum. The obtained experimental A(HF) values are in agreement with the results of quantum chemical calculations at the density functional theory level.

Sannikova V.A. , Davydova M.P. , Sherin P.S. , Babenko S.V. , Korolev V.V. , Stepanov A.A. , Nikul'shin P.V. , Kalneus E.V. , Vasilevsky S.F. , Benassi E. , Melnikov A.R.
Determination of Hyperfine Coupling Constants of Fluorinated Diphenylacetylene Radical Anions by Magnetic Field-Affected Reaction Yield Spectroscopy
Journal of Physical Chemistry A. 2019. V.123. N2. P.505-516. DOI: 10.1021/acs.jpca.8b10306 WOS Scopus РИНЦ

Published online:	Dec 19, 2018
Published print:	Jan 17, 2019

Web of science	WOS:000456350900011
Scopus	2-s2.0-85059757031
Elibrary	38643525
OpenAlex	W2904765192