Computational protocol: Tuning the redox non-innocence of a phenalenyl ligand toward efficient nickel-assisted catalytic hydrosilylation††Electronic supplementary information (ESI) available: Detailed experimental procedures, spectra (NMR and HRMS), CV, crystallographic details, and coordinates of the computed structures. CCDC 1518117. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc04687a

Similar protocols

Protocol publication

[…] All calculations were carried out using Density Functional Theory as implemented in the Gaussian 09  quantum chemistry programs. The geometries of the stationary points were optimized with the generalized gradient approximation (GGA) by means of the Becke exchange functional along with Lee, Yang, and Parr correlation functional (LYP). We used a double-ζ basis set with the relativistic effective core potential of Hay and Wadt (LANL2DZ) for the nickel atom and 6-31+G(d) basis set for the other elements (H, C, and O). The geometries were optimized without any symmetry constraints. For the optimization, a full model was chosen with furan as the weakly coordinating ligand. The symmetry broken DFT solution was detected using the Gaussian keyword stable = opt. Harmonic force constants were computed at the optimized geometries to characterize the stationary points as minima. The molecular orbitals were visualized and the spin density was plotted using Gaussview. [...] A single crystal of compound 1 was mounted on a glass tip. Intensity data were collected on a SuperNova, Dual, Mo at zero, Eos diffractometer. The crystal was kept at 100 K during the data collection. The atomic coordinates, the isotropic and anisotropic displacement parameters of all the non-hydrogen atoms were refined using Olex2, and the structure was solved with the Superflip structure solution program using Charge Flipping and refined with the ShelXL refinement package using Least Squares minimization. […]

library_books

Tuning the redox non-innocence of a phenalenyl ligand toward efficient nickel-assisted catalytic hydrosilylation††Electronic supplementary information (ESI) available: Detailed experimental procedures, spectra (NMR and HRMS), CV, crystallographic details, and coordinates of the computed structures. CCDC 1518117. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc04687a

2018 Chemical Science
PMCID: 5914464
PMID: 29732067
DOI: 10.1039/c7sc04687a

Pipeline specifications

Software tools GaussView, SHELX
Applications Drug design, Small-angle scattering, Protein structure analysis
Chemicals Nickel