Universitat de Girona
Ministerio de Economía y Competitividad (Espanya)
info:eu-repo/date/embargoEnd/2021-08-01
2020-08-01
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
MINECO (CTQ2014-59212-P, CTQ2017-87392-P), FEDER (UNGI10-4E-801), and the COST Association (CM1305, ECOSTBio) are gratefully thanked for financial support, and CSUC for extensive computer time
Chapter or part of a book
Published version
English
Springer
info:eu-repo/semantics/altIdentifier/doi/10.1007/3418_2020_49
info:eu-repo/semantics/altIdentifier/isbn/978-3-030-56995-2
info:eu-repo/grantAgreement/MINECO//CTQ2014-59212-P/ES/SPIN STATE AND ENZYMATIC CATALYSIS BASED ON BOTTOM-UP COMPUTATIONAL DESIGN/
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-87392-P/ES/CHARACTERIZATION AND PREDICTION OF SHORT-LIVED TRANSITION-METAL SPECIES/
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