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Exchange interaction in short-lived flavine adenine dinucleotide biradical in aqueous solution revisited by CIDNP (chemically induced dynamic nuclear polarization) and nuclear magnetic relaxation dispersion.
Magn Reson (Gott)
April 2021
International Tomography Center, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, 630090, Russia.
Flavin adenine dinucleotide (FAD) is an important cofactor in many light-sensitive enzymes. The role of the adenine moiety of FAD in light-induced electron transfer was obscured, because it involves an adenine radical, which is short-lived with a weak chromophore. However, an intramolecular electron transfer from adenine to flavin was revealed several years ago by Robert Kaptein by using chemically induced dynamic nuclear polarization (CIDNP).
View Article and Find Full Text PDFElectronic Structures of Anti-Ferromagnetic Tetraradicals: Ab Initio and Semi-Empirical Studies.
J Chem Theory Comput
April 2016
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of the Ministry of Education (MOE), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
The energy relationships and electronic structures of the lowest-lying spin states in several anti-ferromagnetic tetraradical model systems are studied with high-level ab initio and semi-empirical methods. The Full-CI method (FCI), the complete active space second-order perturbation theory (CASPT2), and the n-electron valence state perturbation theory (NEVPT2) are employed to obtain reference results. By comparing the energy relationships predicted from the Heisenberg and Hubbard models with ab initio benchmarks, the accuracy of the widely used Heisenberg model for anti-ferromagnetic spin-coupling in low-spin polyradicals is cautiously tested in this work.
View Article and Find Full Text PDFElectron self-exchange kinetics determined by MARY spectroscopy: theory and experiment.
J Am Chem Soc
May 2004
Institute of Physical and Theoretical Chemistry, Graz University of Technology, Technikerstrasse 4/I, A-8010 Graz, Austria.
The electron self-exchange between a neutral molecule and its charged radical, which is part of a spin-correlated radical ion pair, gives rise to line width effects in the fluorescence-detected MARY (magnetic field effect on reaction yield) spectrum similar to those observed in EPR spectroscopy. An increasing self-exchange rate (i.e.
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