Benchmark Study on the Calculation of <sup>207</sup>Pb NMR Chemical Shifts-Reference-Cited by-同舟云学术

Benchmark Study on the Calculation of ²⁰⁷Pb NMR Chemical Shifts

Published:2024-03-06 Issue:11 Volume:63 Page:5052-5064
ISSN:0020-1669
Container-title:Inorganic Chemistry
language:en
Short-container-title:Inorg. Chem.

Author:

Gasevic Thomas¹^ORCID,Kleine Büning Julius B.¹^ORCID,Grimme Stefan¹^ORCID,Bursch Markus²^ORCID

Affiliation:

1. Mulliken Center for Theoretical Chemistry, Clausius Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany

2. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

Funder

Max-Planck-Gesellschaft

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.3c04539

Reference142 articles.

1. Probing a Homoleptic PbS3 Coordination Environment in a Designed Peptide Using 207Pb NMR Spectroscopy: Implications for Understanding the Molecular Basis of Lead Toxicity

2. 207Pb−1H Two-Dimensional NMR Spectroscopy: A Useful New Tool for Probing Lead(II) Coordination Chemistry

3. Self-consistent perturbation theory of diamagnetism

4. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

5. Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory

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