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“…Such a feature is indeed found in the crystal structure of the closely related system [Sc(binolamo) 3 ] ⋅ (OTf) 3 8 (Scheme ),28 as illustrated in Figure 5. We have taken it as the starting point for a geometry optimisation through the routine PERSEUS,7, 29 which optimises structural parameters (torsion angles and paramagnetic centre location), as well as the magnetic susceptibility tensor, by minimising the difference between experimental and calculated paramagnetic NMR data (pseudo‐contact shifts and relaxation rates).…”
Section: Resultsmentioning
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“…Such a feature is indeed found in the crystal structure of the closely related system [Sc(binolamo) 3 ] ⋅ (OTf) 3 8 (Scheme ),28 as illustrated in Figure 5. We have taken it as the starting point for a geometry optimisation through the routine PERSEUS,7, 29 which optimises structural parameters (torsion angles and paramagnetic centre location), as well as the magnetic susceptibility tensor, by minimising the difference between experimental and calculated paramagnetic NMR data (pseudo‐contact shifts and relaxation rates).…”
Section: Resultsmentioning
“…Only in cases of largely overdetermined systems may one claim internal consistency as a valid parameter. 21,22 Recently, Platas-Iglesias and co-workers 23 published a density functional theory (DFT) calculation of FCs from first principles, which provides a benchmark set of FC values to test separation methods and which indeed revealed some inconsistency in previously reported data. 24 We proposed a variation of the popular so-called Reilley protocol to determine PCS and FC, which avoids the somewhat unnatural assumption intrinsic in the original method, 25,26 and we wish to test whether it performs better by comparing our FCs with those reported by Platas-Iglesias and co-workers.…”
Section: ■ Introductionmentioning
“…We decided to study two very different sets of lanthanide complexes, whose structures in solution were determined by means of paramagnetic NMR: Ln DOTMA 17 and Ln Lasalocid. 18 The former is an analogue of a popular MRI contrast agent (Gd DOTA) and is a very stable water-soluble chelate. It exists as the dynamic mixture of two diastereomers, differing in the coordination geometry: the TSA (Twisted Square Antiprism) largely dominates vs. the other one (SA, Square Antiprism) throughout the series.…”
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“…In both cases, the free ligands can assume multiple conformations 18,19 and have very small and poorly informative VCD effects (Fig. SI1 and SI2, ESIw).…”
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