Development of a cyclometalated iridium complex with specific intramolecular hydrogen-bonding that acts as a fluorescent marker for the endoplasmic reticulum and causes photoinduced cell death† †Electronic supplementary information (ESI) available: Detailed synthesis; photophysical data (Table S1); pH dependent phosphorescence lifetime of complex C2 (Table S2); crystallographic parameters of C2; selected bond distances and angles of C2 (Table S3); cyclic voltammetric data of complexes C1–C11 (Table S4); 1H NMR spectra of ligands and complexes (Fig. S1 and S3); ESI-MS spectra of ligands and complexes (Fig. S2 and S4); fluorescence spectra of the complexes in acetonitrile and at pH 4, 7 and 9, exponential decay curve of C2 (Fig. S5); pH dependent fluorescence spectrum of complexes C1–C11 (Fig. S6); DIC and confocal fluorescence images of live MCF7 cells not treated with C2 but exposed to photoirradiation at 405 nm for 30 min; the cells were treated with DCFDA and fluorescence images were obtained at 529 nm after excitation at 495 nm (Fig. S7). ESI videos 1 and 2. CCDC 967841. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4dt00845f Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.

Homochiral self-assembly of biocoordination polymers: anion-triggered helicity and absolute configuration inversion† †Electronic supplementary information (ESI) available: Preparation and physical characterization data of 1P and 2M, additional structural description, UV-Vis and CD spectra (Fig. S1–S7), crystallographic refinement details for 1P and 2M (Table S1), selected bond distances and angles for 1P and 2M (Tables S2–S5), ESI(+)-MS and ESI(+)-MSMS spectra (Fig. S8–S11 and Schemes S1 and S2) and PXRD (Fig. S12). CCDC 1046609 and 1046610. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01089f Click here for additional data file. Click here for additional data file.

Isolation, structure and reactivity of a scandium boryl oxycarbene complex† †Electronic supplementary information (ESI) available: Synthesis, characterization of compounds 2 – 7. CCDC 981561–981563, 1042268 and 1042269. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc03138a Click here for additional data file. Click here for additional data file.

Experimental Section S3 Synthesis and Characterization of Scandium Boryl Carbene Complex (2) S4 Synthesis and Characterization of Phenylamido Enolate Complex (3) S4 13C-Labeled Experiments for Complex 3 S5 Synthesis and Characterization of Scandium Alkoxide Complex (4) S5 Synthesis and Characterization of Scandium Pyridyl Complex (5) S6 Figure S1. ORTEP drawings of 5 S6 Synthesis and Characteri...

Thermally controlling the singlet–triplet energy gap of a diradical in the solid state† †Electronic supplementary information (ESI) available: Crystallographic data in CIF formats, powder EPR spectra, crystal structures and theoretical calculation. CCDC 1430382 and 1430383. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc01825d Click here for additional data file. Click here for additional data file.

Table S1. Crystal data and structure refinement.......................................... ....................................S2 Figure S1. Powder EPR spectra of 1•2[Al(ORF)4] at various temperatures (120-170K)..............................S3 Figure S2. Powder EPR spectra of 1•2[Al(ORF)4] at various temperatures (190-290K)... ...........................S4 Figure S3. Powder EPR spectrum of 1•2[A...

Structural and spectroscopic studies of a rare non-oxido V(v) complex crystallized from aqueous solution† †Electronic supplementary information (ESI) available: Tables containing crystallographic data and structure refinements for Na[V(L)2]·2H2O(cr) (CCDC 1413557) (Table S1) and Na[VO2(HL)](cr) (CCDC 1418830) (Table S2), concentrations of the solution samples for NMR (Table S3), 13C NMR spectra of V(v)/glutaroimide-dioxime complexes in H2 17O (Fig. S1), ESI-MS spectra of V(v)/glutaroimide-dioxime complexes in 17O-enriched H2O diluted and sprayed in methanol (Fig. S2), and EPR spectra of Na[V(L)2]·2H2O(s) at 4 K and 300 K (Fig. S3). CCDC 1413557–1418830. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc03958d Click here for additional data file. Click here for additional data file.

1Chemical Sciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA 2Department of Chemistry, University of California – Berkeley, Berkeley, CA 94720, USA 3Advanced Light Source, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA 4National Security Directorate, Pacific Northwest National Laboratory, 902 Battelle Blvd., Rich...

Carbon dioxide binding at a Ni/Fe center: synthesis and characterization of Ni(η1-CO2-κC) and Ni-μ-CO2-κC:κ2 O,O′-Fe† †Electronic supplementary information (ESI) available: Characterization data for 3 and 5. CCDC 1492006 and 1492007. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc03450k Click here for additional data file. Click here for additional data file.

Experimental Section Figure S1. 1H NMR spectrum of {Na(12-C-4)2}{(PNP)Ni-η-COO-κC} (3). Figure S2. 13C NMR spectrum of {Na(12-C-4)2}{(PNP)Ni-η-COO-κC} (3). Figure S3. 31P NMR spectrum of {Na(12-C-4)2}{(PNP)Ni-η-COO-κC} (3). Figure S4. 1H NMR spectrum of (PNP)Ni-μ-CO2-κC:κO,O’-Fe(PNP) (5). Figure S5. Solid-state structure of 3. Table S1. Selected bond distances and angles for 3. Figure S6. Solid...