Literature DB >> 23320659

Communication: paramagnetic NMR chemical shift in a spin state subject to zero-field splitting.

Alessandro Soncini1, Willem Van den Heuvel.   

Abstract

We derive a general formula for the paramagnetic NMR nuclear shielding tensor of an open-shell molecule in a pure spin state, subject to a zero-field splitting (ZFS). Our findings are in contradiction with a previous proposal. We present a simple application of the newly derived formula to the case of a triplet ground state split by an easy-plane ZFS spin Hamiltonian. When kT is much smaller than the ZFS gap, thus a single non-degenerate level is thermally populated, our approach correctly predicts a temperature-independent paramagnetic shift, while the previous theory leads to a Curie temperature dependence.

Year:  2013        PMID: 23320659     DOI: 10.1063/1.4775809

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

1.  Mechanism of Chemical and Electrochemical N2 Splitting by a Rhenium Pincer Complex.

Authors:  Brian M Lindley; Richt S van Alten; Markus Finger; Florian Schendzielorz; Christian Würtele; Alexander J M Miller; Inke Siewert; Sven Schneider
Journal:  J Am Chem Soc       Date:  2018-06-19       Impact factor: 15.419

2.  Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory.

Authors:  Lucas Lang; Enrico Ravera; Giacomo Parigi; Claudio Luchinat; Frank Neese
Journal:  J Phys Chem Lett       Date:  2020-09-30       Impact factor: 6.475

  2 in total

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