The IPEA dilemma in CASPT2† †Electronic supplementary information (ESI) available: Original data (Table S1) and additional comments for the literature survey; note on symmetry (Table S2), geometries (Table S3), data (Tables S4–S6) and comments (Section S2) for calculations on di-/triatomic molecules; results (Tables S7–S25) and comments (Section S3) for calculations on the organic molecular data set. See DOI: 10.1039/c6sc03759c 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...

High-level ab initio potential energy surface and dynamics of the F– + CH3I SN2 and proton-transfer reactions† †Electronic supplementary information (ESI) available: Benchmark classical and adiabatic relative energies (Table S1), vibrational frequencies of all the stationary points (Tables S2 and S3), direct/indirect trajectory separation function parameters (Table S4), entrance-channel potential (Fig. S1), structures of the minima and saddle points corresponding to the abstraction channel (Fig. S2), reaction probabilities (Fig. S3), trajectory integration time distributions (Fig. S4), trajectory integration time vs. I– velocity distributions (Fig. S5), and mechanism-specific reaction probabilities (Fig. S6). See DOI: 10.1039/c7sc00033b Click here for additional data file.

Redox-induced umpolung of transition metal carbenes† †Electronic supplementary information (ESI) available: Characterization data for all new compounds, computational results, single crystal X-ray structure analysis of complexes 4–6, 8–12. CCDC 1404570–1404575, 1416513–1416514. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc02859k Click here for additional data file. Click here for additional data file. Click here for additional data file.

3 DFT Results S7 Figure S2. Computed molecules . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . S7 3.1 [{PC•(sp2)P}tBuPdI] (4) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . S7 Table S1. Optimized coordinates for [{PC•(sp2)P}tBuPdI] (4) . . . . . . . . . . . . . . . . . . . . . . . S7 Figure S3. Overlaid structures for [{PC•(sp2)P}...

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...

Systematic re-evaluation of the bis(2-hydroxyethyl)disulfide (HEDS) assay reveals an alternative mechanism and activity of glutaredoxins† †Electronic supplementary information (ESI) available: Alternative evaluation of the HEDS assay with ScGrx7 (Fig. S1), HEDS and GSSEtOH assay with PfGrx (Fig. S2), enzyme parameters for the GSSEtOH assay with ScGrx7 (Table S1) and calculations of estimated reaction velocities and substrate concentrations (Tables S2–4). See DOI: 10.1039/c5sc01051a Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.