HOMO inversion as a strategy for improving the light-absorption properties of Fe(ii) chromophores† †Electronic supplementary information (ESI) available: Electronic properties, molecular orbitals, excited state assignments, and UV-vis spectra calculated with CAM-B3LYP functional. Cartesian coordinates for all complexes provided in an xyz file format. See DOI: 10.1039/c7sc02926h

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...

All-metal aromatic cationic palladium triangles can mimic aromatic donor ligands with Lewis acidic cations† †Electronic supplementary information (ESI) available: Reaction procedures, characterization of complexes, copies of all spectra and cif files, modelling details and XYZ coordinates. CCDC 1410440–1410442. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc03475j Click here for additional data file. Click here for additional data file.

Synthesis of yellow and red fluorescent 1,3a,6a-triazapentalenes and the theoretical investigation of their optical properties† †Electronic supplementary information (ESI) available: the experimental details for the synthesis of the triazapentalenes and the fluorescent cell staining, the absorption and fluorescence spectra, and the 1H and 13C NMR spectra. Also given are the molecular orbitals, the natural charges, the dipole moments, and the Cartesian coordinates of the triazapentalenes (1a, 1b, 1g, 1e, and 1f). See DOI: 10.1039/c4sc02780a Click here for additional data file.

Department of Pharmaceutical Science, The Tokushima 770-8505, Japan. E-mail: namba Graduate School of Chemical Sciences Sapporo 060-0810, Japan Department of Chemistry, Faculty of Scienc 060-0810, Japan Catalysis Research Center, Hokkaido Unive † Electronic supplementary information ( for the synthesis of the triazapentalenes absorption and uorescence spectra, an given are the molecular orbita...

Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal–ligand interactions† †Electronic supplementary information (ESI) available: Experimental methods; UV-vis absorption spectrum and crystallographic data for 3; fits to Cu K pre-edge XANES spectra; details of DFT, CASSCF, and MR-DDCI3 computational experiments; optimized atomic coordinates for all complexes. CCDC 1031118 and 1031119. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03294b Click here for additional data file. Click here for additional data file.

A fluorenylidene-acridane that becomes dark in color upon grinding – ground state mechanochromism by conformational change† †Electronic supplementary information (ESI) available: X-ray crystallographic data for 5 and 6a, UV-vis light absorption spectra for 6b and c, fluorescence and IR spectra for 6a, theoretical calculation data (HOMO and LUMO and light absorption) for FAs, thermal analysis data for 6a–d, powder X-ray diffraction data for 6a–d, high-pressure X-ray single crystal analysis data (4.6–3.9 GPa) for 6a, cyclic voltammetry for 6a and d, and carrier transport measurement data for 6a and d. CCDC 1457735–1457738. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc03567e

Department of Chemistry, School of Scienc Bunkyo-ku, Tokyo 113-0033, Japan Department of Mechanical Engineering, S Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113 u-tokyo.ac.jp Geochemical Research Center, Graduate Sch 3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Jap Hefei National Laboratory for Physical Scien and Technology of China, Hefei, Anhui 2300 † Electronic supplementary information data for 5 and 6...