Transmission of spin-polarization by π-orbitals: an approach to assessing its effect on NMR spin–spin coupling and EPR hyperfine structure-Reference-Cited by-同舟云学术

Transmission of spin-polarization by π-orbitals: an approach to assessing its effect on NMR spin–spin coupling and EPR hyperfine structure

Published:2022 Issue:39 Volume:24 Page:24039-24049
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Malkina Olga L.¹^ORCID,Lemken Florian¹^ORCID,Asher James R.¹²^ORCID,Hierso Jean-Cyrille³^ORCID,Bűhl Michael⁴^ORCID,Malkin Vladimir G.¹^ORCID

Affiliation:

1. Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská Cesta 9, SK-84536 Bratislava, Slovakia

2. Faculty of Natural Sciences, Department of Inorganic Chemistry, Comenius University, Mlynská dolina CH2, SK-84215 Bratislava, Slovakia

3. Institut de Chimie Moléculaire de l’Université de Bourgogne (ICMUB, UMR CNRS 6302), Université Bourgogne–Franche-Comté (UBFC), 9 Avenue Alain Savary, 21078 Dijon Cedex, France

4. EaStChem School of Chemistry, University of St Andrews, St Andrews, Fife KY16 9ST, UK

Abstract

The main source of the long-range spin-polarization is π–π* excitations. Their contribution to the spin-polarization is proportional to π·π*, which explains the sign-alternating pattern of the FC-induced spin-polarization.

Funder

Vedecká Grantová Agentúra MŠVVaŠ SR a SAV

Agentúra na Podporu Výskumu a Vývoja

Centre National de la Recherche Scientifique

Université de Bourgogne

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP03295C

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