Magnetic anisotropy of endohedral lanthanide ions: paramagnetic NMR study of MSc2N@C80-I h with M running through the whole 4f row† †Electronic supplementary information (ESI) available: Details of relaxation time measurements, ligand field splitting, additional correlation between data points, Cartesian coordinates. See DOI: 10.1039/c5sc00154d Click here for additional data file.

Magnetic anisotropy of endohedral lanthanide ions: paramagnetic NMR study of MSc2N@C80-Ih with M running through the whole 4f row.

Paramagnetic and variable temperature 13C and 45Sc nuclear magnetic resonance studies are performed for nitride clusterfullerenes MSc2N@C80 with icosahedral Ih(7) carbon cage, where M runs through all lanthanides forming nitride clusters. The influence of the endohedral lanthanide ions on the NMR spectral pattern is carefully followed, and dramatic differences are found in peak positions and li...

Critical analysis of the limitations of Bleaney's theory of magnetic anisotropy in paramagnetic lanthanide coordination complexes† †Electronic supplementary information (ESI) available: Synthesis and characterisation of selected complexes, NMR spectral figures, tables of shift (including T dependence) and relaxation rate data at 5 magnetic field strengths. The X-ray structure of [Tm.gDOTA(H2O)]is available. CCDC 1032378. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03429e

The origins of the breakdown of Bleaney's theory of magnetic anisotropy are described, based on an analysis of eleven different complexes of the second half of the 4f elements that form isostructural series. An examination of the chemical shift and relaxation rate behaviour of resonances located at least four bonds away from the paramagnetic centre was undertaken, and correlated to theoretical ...

Formation of a C–C double bond from two aliphatic carbons. Multiple C–H activations in an iridium pincer complex† †Electronic supplementary information (ESI) available: Experimental details, characterization data, Cartesian coordinates, additional graphs and computational details. CCDC 1024127–1024129. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03839h Click here for additional data file. Click here for additional data file.

Racemic hemiacetals as oxygen-centered pronucleophiles triggering cascade 1,4-addition/Michael reaction through dynamic kinetic resolution under iminium catalysis. Development and mechanistic insights† †Electronic supplementary information (ESI) available: Detailed experimental procedures and characterization of all new compounds, including copies of NMR spectra and HPLC chromatograms traces, computational details and Cartesian coordinates of all stationary points. CCDC 1525188 (4l), 1525189 (6a) and 1525190 (9a). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc00009j Click here for additional data file. Click here for additional data file.

Department of Organic Chemistry II, Unive P.O. Box 644, 48080 Bilbao, Spain Departamento de Śıntesis y Estructura de Bi y Catálisis Homogénea (ISQCH), Universida Servicio de Resonancia Magnética Nuclear, C (CEQMA), Universidad de Zaragoza, CSIC, † Electronic supplementary information procedures and characterization of all NMR spectra and HPLC chromatogram Cartesian coordinates of all stationary...

C–H bond activation induced by thorium metallacyclopropene complexes: a combined experimental and computational study† †Electronic supplementary information (ESI) available: Cartesian coordinates of all stationary points optimized at B3PW91-PCM level. CCDC 1058993–1058998. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01684c Click here for additional data file. Click here for additional data file.

Department of Chemistry, Beijing Normal U [email protected]; [email protected]; Fax: Institut für Anorganische und Analyti Braunschweig, Hagenring 30, 38106 Brau tu-bs.de; Fax: +49-531-3915387; Tel: +49-53 † Electronic supplementary information ( all stationary points optimized at B3PW9 For ESI and crystallographic data in CI 10.1039/c5sc01684c ‡ These authors contributed equally to th Cite this: ...