Digital.CSIC. Repositorio Institucional del CSIC

oai:digital.csic.es:10261/339265

Complete experimental section; copies of 1H and 13C NMR spectra for all new compounds; copies of the absorption (UV–vis) and excitation/emission spectra of complexes 3–6; decay curves and fitting data for the determination of the half-life time of complexes 3–6; Cartesian coordinates of all new optimized complexes 3–6 in the ground state using the wB97XD and M06-2X functionals; Cartesian coordinates of S1 optimized geometries using the wB97XD and M06-2X functionals; tables of calculated orbital energies (Hartree) and metal participation, along with the HOMO–LUMO gap (eV) using the wB97XD and M06-2X functionals for the ground state of 3–6; tables with the calculated vertical transitions for the lowest T1, T2, T3, S1, and S2 excited states of 3–6 with the wB97XD and M06-2X functionals; tables with the calculated emission properties from the S1 optimized geometry for the lowest T1, T2, T3, S1, and S2 excited states of 3–6 with the wB97XD and M06-2X functionals; crystallographic tables of compounds 1a, 1e, 3c, 3d, 3g and 7h; and discussion of the structures of compounds 1a, 1e, 3c, 3d, 3g, and 7h., Peer reviewed