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Calculation of NMR and EPR Parameters (Theory and Applications) || Spin-Spin Coupling Constants with HF and DFT Methods

✍ Scribed by Kaupp, Martin; Bühl, Michael; Malkin, Vladimir G.

Book ID
120577474
Publisher
Wiley-VCH Verlag GmbH & Co. KGaA
Year
2004
Weight
157 KB
Category
Article
ISBN
3527307796

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Relativistic DFT calculation of 99Ru NMR
Relativistic DFT calculation of 99Ru NMR parameters: chemical shifts and spin–spin coupling constants
✍ Alessandro Bagno; Marcella Bonchio 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 154 KB

The nuclear shielding of (99)Ru in a wide variety of complexes was investigated computationally by DFT methods, including relativistic effects (by means of the Pauli and ZORA approximations), up to spin-orbit coupling and Slater all-electron or frozen-core basis sets. Mononuclear complexes, a trinuc