ArticleThe journal of physical chemistry letters2020
Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory.
Article in The journal of physical chemistry letters, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- NMR of nuclei bound to a paramagnetic metal centre: the case ofChemical science · 2026Article
- A responsive Co(II)Chemical communications (Cambridge, England) · 2026Article
- Theory of Field-Dependent NMR Shifts in Paramagnetic Molecules.Journal of chemical theory and computation · 2025Article
- Paramagnetic Effects in NMR Spectroscopy of Transition-Metal Complexes: Principles and Chemical Concepts.Accounts of chemical research · 2024Article
- Mechanisms of Ligand Hyperfine Coupling in Transition-Metal Complexes: σ and π Transmission Pathways.Inorganic chemistry · 2024Article
- Geometry and electronic structure of Yb(III)[CH(SiMePhysical chemistry chemical physics : PCCP · 2024Article
- Dissecting the Molecular Origin ofThe journal of physical chemistry. A · 2023Article
- A dysprosium single molecule magnet outperforming current pseudocontact shift agents.Chemical science · 2022Article
- Observability of Paramagnetic NMR Signals at over 10 000 ppm Chemical Shifts.Angewandte Chemie (International ed. in English) · 2021Article
- Article
- A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra.Inorganic chemistry · 2021Article
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Authors and funding
5 authors.
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Abstract
A recently popularized approach for the calculation of pseudocontact shifts (PCSs) based on first-principles quantum chemistry (QC) leads to different results than the classic "semiempirical" equation involving the susceptibility tensor. Studies that attempted a comparison of theory and experiment led to conflicting conclusions with respect to the preferred theoretical approach. In this Letter, we show that after inclusion of previously neglected terms in the full Hamiltonian, one can deduce the semiempirical equations from a rigorous QC-based treatment. It also turns out that in the long-distance limit, one can approximate the complete
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