A method to calculate the NMR spectra of paramagnetic species using thermalized electronic relaxation

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Fältnamn	Indikatorer	Metadata
000		03335naa a2200385 4500
001		oai:DiVA.org:su-193679
003		SwePub
008		210614s2021 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1936792 URI
024	7	a https://doi.org/10.1016/j.jmr.2021.1069392 DOI
040		a (SwePub)su
041		a engb eng
042		9 SwePub
072	7	a ref2 swepub-contenttype
072	7	a art2 swepub-publicationtype
100	1	a Pell, Andrew J.u Stockholms universitet,Institutionen för material- och miljökemi (MMK),Université de Lyon, France4 aut0 (Swepub:su)apell
245	1 0	a A method to calculate the NMR spectra of paramagnetic species using thermalized electronic relaxation
264	1	b Elsevier BV,c 2021
338		a print2 rdacarrier
520		a For paramagnetic species, it has been long understood that the hyperfine interaction between the unpaired electrons and the nucleus results in a nuclear magnetic resonance (NMR) peak that is shifted by a paramagnetic shift, rather than split by the coupling, due to an averaging of the electronic magnetic moment caused by electronic relaxation that is fast in comparison to the hyperfine coupling constant. However, although this feature of paramagnetic NMR has formed the basis of all theories of the param-agnetic shift, the precise theory and mechanism of the electronic relaxation required to predict this result has never been discussed, nor has the assertion been tested. In this paper, we show that the standard semi-classical Redfield theory of relaxation fails to predict a paramagnetic shift, as does any attempt to correct for the semi-classical theory using modifications such as the inhomogeneous master equation or Levitt & ndash;di Bari thermalization. In fact, only the recently-introduced Lindbladian theory of relaxation in magnetic resonance [J. Magn. Reson., 310, 106645 (2019)] is able to correctly predict the paramagnetic shift tensor and relaxation-induced linewidth in pNMR. Furthermore, this new formalism is able to pre-dict the NMR spectra of paramagnetic species outside the high-temperature and weak-order limits, and is therefore also applicable to dynamic nuclear polarization. The formalism is tested by simulations of five case studies, which include Fermi-contact and spin-dipolar hyperfine couplings, g-anisotropy, zero-field splitting, high and low temperatures, and fast and slow electronic relaxation.
650	7	a NATURVETENSKAPx Biologi0 (SwePub)1062 hsv//swe
650	7	a NATURAL SCIENCESx Biological Sciences0 (SwePub)1062 hsv//eng
650	7	a NATURVETENSKAPx Fysik0 (SwePub)1032 hsv//swe
650	7	a NATURAL SCIENCESx Physical Sciences0 (SwePub)1032 hsv//eng
653		a Paramagnetic NMR
653		a Paramagnetic shift
653		a Relaxation superoperator
653		a Lindbladian
653		a Electronic spin relaxation
710	2	a Stockholms universitetb Institutionen för material- och miljökemi (MMK)4 org
773	0	t Journal of magnetic resonanced : Elsevier BVg 326q 326x 1090-7807x 1096-0856
856	4	u https://doi.org/10.1016/j.jmr.2021.106939y Fulltext
856	4	u https://doi.org/10.1016/j.jmr.2021.106939
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-193679
856	4 8	u https://doi.org/10.1016/j.jmr.2021.106939

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NATURVETENSKAP: NATURVETENSKAP; och Biologi

NATURVETENSKAP: NATURVETENSKAP; och Fysik

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Av lärosätet: Stockholms universitet

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