Conceptual Insights into DFT Spin-State Energetics of Octahedral Transition-Metal Complexes through a Density Difference Analysis
Author:
Affiliation:
1. Eenheid Algemene Chemie; Vrije Universiteit Brussel, Faculteit Wetenschappen; Pleinlaan 2 1050 Brussels Belgium
2. Department of Chemistry; KU Leuven; Celestijnenlaan 200F 3001 Leuven Belgium
Publisher
Wiley
Subject
General Chemistry,Catalysis,Organic Chemistry
Reference69 articles.
1. Discussion of an open problem
2. Exchange-enhanced reactivity in bond activation by metal–oxo enzymes and synthetic reagents
3. Understanding the kinetics of spin-forbidden chemical reactions
4. Million-fold activation of the [Fe2(µ-O)2] diamond core for C–H bond cleavage
5. Spin Crossover-Coupled Electron Transfer of [M(tacn)2]3+/2+ Complexes (tacn = 1,4,7-Triazacyclononane; M = Cr, Mn, Fe, Co, Ni)
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