http://hdl.handle.net/10256/16180 2025-05-13T19:13:20Z 2025-05-13T19:13:20Z Swart, Marcel http://hdl.handle.net/10256/18753 2024-12-04T12:44:26Z 2020-08-01T00:00:00Z

Dealing with spin states in computational organometallic catalysis Swart, Marcel The present chapter gives an overview of the intriguing effects that spin states have on catalysis, and how this can (and cannot) be understood at present. For instance, highly reactive transition-metal complexes are often too fast to be trapped for characterization by spectroscopy and/or crystallography. While significant advances have been made in theory with improved density functional approximations and more efficient wavefunction methods, these have not yet progressed to the point of being robust general-purpose chemical tools. Recent developments in the application of spectroscopy and theory on catalytically (in)active transition- metal complexes are discussed together with future perspectives

2020-08-01T00:00:00Z