Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules† †Electronic supplementary information (ESI) available: GFN-xTB calculated potential energy surfaces for example coordinates. Additional calculated mass spectra. Computational timing statistics. See DOI: 10.1039/c7sc00601b Click here for additional data file.

Optical and electronic properties of air-stable organoboron compounds with strongly electron-accepting bis(fluoromesityl)boryl groups† †Electronic supplementary information (ESI) available: Experimental details. Additional views of the molecular structures from X-ray diffraction. Cyclic voltammograms of 2 and 3. Plots of calculated lowest energy transitions versus UV-visible absorption spectra. Variable-temperature emission and excitation spectra. Copies of all NMR spectra. Cartesian coordinates of all optimised geometries. CCDC 1010408–1010412. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc02410a Click here for additional data file. Click here for additional data file.

Institut für Anorganische Chemie, Julius Hubland, 97074 Würzburg, Germany. E-ma School of Medicine, Pharmacy and Health, Stockton-on-Tees, TS17 6BH, UK Department of Chemistry, University of Tor M5S 3H6, Canada Institut für Organische Chemie, JuliusHubland, 97074 Würzburg, Germany † Electronic supplementary information Additional views of the molecular stru voltammograms of 2 and 3. Plots of ca...

Combining luminescence spectroscopy, parallel factor analysis and quantum chemistry to reveal metal speciation – a case study of uranyl(vi) hydrolysis† †Electronic supplementary information (ESI) available: Calculated excitation spectra (including 2 : 2 complex) and atomic coordinates used for TD-DFT. See DOI: 10.1039/c4sc02022g Click here for additional data file.

A complex stereochemical relay approach to the antimalarial alkaloid ocimicide A1. Evidence for a structural revision† †Electronic supplementary information (ESI) available: Supplementary schemes, figures, and tables, general experimental remarks, synthetic procedures, catalogues of experimental and calculated nuclear magnetic resonance spectra. CCDC 1536046. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc01127j Click here for additional data file. Click here for additional data file.

Crystalline boron-linked tetraaminoethylene radical cations† †Electronic supplementary information (ESI) available: NMR spectra, crystallographic data, crystal structures, UV-vis spectra, cyclic voltammograms, EPR spectra, and theoretical calculation. CCDC 1548460–1548466. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc03528d Click here for additional data file. Click here for additional data file.

Mutual stabilisation between MII 4L6 tetrahedra and MIIX4 2– metallate guests† †Electronic supplementary information (ESI) available: Full experimental procedures, NMR, ESI-MS and UV-Vis spectra and details of the calculated void volumes and CIFS. CCDC 1047195–1047198. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01083g Click here for additional data file. Click here for additional data file.