Chemical Bonding and Catalysis Molecular Orbital Perspectives on Catalyst Design and Halogen Bonds

Activation strain analyses in combination with quantitative molecular orbital (MO) theory explain this di- chotomy because they reveal that steric bulk may operate in two

When applied as catalysts for methane C–H bond activation, this nonlinearity leads to a lower reaction barrier for the halogenated catalysts Pd(PX 3 ) 2 compared to Pd(PH 3 ) 2

It follows that, to rationally devise a catalyst with the desired reactivity, one should not only consider the effect of metal variation and ligand variation, but also their combined

The larger covalent contribution in the case of the halogen bonds is the result of the low orbital energy of the empty dihalogen σ* orbital (e.g., − 0.7 eV for FH and −6.2 eV for

The equivalence between RAHB and RAXB in natu- ral and N-halo-guanine quartets is proven by the existence of a small amount of resonance assistance in the π electron system,

The work presented in this thesis was financially supported by the Netherlands Organization for Scientific Research NWO Innovational Research Incentives (grant number 917.56.356)....

This work has been supported financially by the National Graduate School Combination NRSC-Catalysis, a joint activity of the graduate schools NIOK, HRSMC, and PTN.

This work was supported in part by the Council for the Chemical Sciences of the Netherlands Organization for Scientific Research (CW–NWO), by CONACyT (National Council of Science