Correction: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.

Correction for ‘Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex’ by Leon Freitag , 2015, DOI: ; 10.1039/c4cp05278a.

Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.

Complete active space self-consistent field (CASSCF) wavefunctions and an orbital entanglement analysis obtained from a density-matrix renormalisation group (DMRG) calculation are used to understand the electronic structure, and, in particular, the Ru-NO bond of a Ru nitrosyl complex. Based on the configurations and orbital occupation numbers obtained for the CASSCF wavefunction and on the orbital entropy measurements evaluated for the DMRG wavefunction, we unravel electron correlation effects in the Ru coordination sphere of the complex. It is shown that Ru-NO π bonds show static and dynamic correlation, while other Ru-ligand bonds feature predominantly dynamic correlation.

Determining factors for the accuracy of DMRG in chemistry.

The Density Matrix Renormalization Group (DMRG) algorithm has been a rising star for the accurate ab initio exploration of Born-Oppenheimer potential energy surfaces in theoretical chemistry. However, owing to its iterative numerical nature, pitfalls that can affect the accuracy of DMRG energies need to be circumvented. Here, after a brief introduction into this quantum chemical method, we discuss criteria that determine the accuracy of DMRG calculations.

Three bronze medals for Switzerland at the 45(th) International Chemistry Olympiad in Moscow, Russia.

A team of four students from Swiss high schools, selected in a national competition and accompanied by their mentors, represented their country at the 45(th) International Chemistry Olympiad (IChO) held in July 2013 in Moscow, Russia. The exceptional performances of Patrik Willi, Boris Stolz and Mario De Capitani in both practical and theoretical chemistry were rewarded by three bronze medals at the international level, reflecting their efforts during the year-long preparation prior to the competition.

Mononuclear platinum(II) complexes incorporating kappa2-carboxylate ligands: synthesis, structure, and reactivity.

The chloro-bridged dimer [(PC)Pt(mu-Cl)](2) (PC = [((t)Bu(2)P-o-C(6)H(4))-CMe(2)](-)) reacts with silver(I) acetate to yield the monomeric kappa(2)-acetate complex [(PC)Pt(kappa(2)-OOCMe)]. Its trifluoroacetate analogue exists in solution as a mixture of the monomer and two isomeric dimers, and crystallizes as the approximately C(2)-symmetrical dimer [(PC)Pt(mu-OOCCF(3))](2). NMR experiments and density functional theory calculations show that the monomeric species are favored by bulky ligands and electron-rich carboxylates.