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Dealing with spin states in computational organometallic catalysis

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

Springer

Director: Ministerio de Economía y Competitividad (Espanya)
Autor: Swart, Marcel
Data: 1 agost 2020
Resum: 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
Format: application/pdf
ISBN: 978-3-030-56996-9
Accés al document: http://hdl.handle.net/10256/18753
Llenguatge: eng
Editor: Springer
Col·lecció: 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/
Drets: Tots els drets reservats
Títol: Dealing with spin states in computational organometallic catalysis
Tipus: info:eu-repo/semantics/bookPart
Repositori: DUGiDocs

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