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Updated: Jun 22, 2025

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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Published on: July 27, 2022

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精确的NMR屏蔽与σ-功能

Steffen Fauser1, Viktoria Drontschenko2, Christian Ochsenfeld2,3

  • 1Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstr. 3, D-91058 Erlangen, Germany.

Journal of chemical theory and computation
|July 5, 2024
PubMed
概括

新的西格玛功能器为核磁共振 (NMR) 屏蔽提供了高度准确的预测. 这些先进的密度功能方法在计算反应能量方面也出色,证明了它们的普遍适用性.

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