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Updated: Feb 27, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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密度関数理論を用いた9Be核磁共鳴化学シールドテンソーの予測

Paul G Plieger1, Kevin D John, Timothy S Keizer

  • 1Chemistry Division, MS J582, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

Journal of the American Chemical Society
|November 4, 2004
PubMed
まとめ

この研究では,ベリリウム複合体の構造を最適化し, (9) Be磁気シールドを計算します. ゲージを含む原子軌道 (GIAO) メソッドはベリリウムNMRの化学的シフトを正確に予測し,非水性溶媒のための新しい基準を提案しています.

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