The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Spin‐forbidden reactions: computational insight into mechanisms and kinetics
Abstract
Many chemical reactions involve one or more changes in the total electronic spin of the reacting system as part of one or more elementary steps. Computational and theoretical methods that can be used to understand such reaction steps are described, and a number of recent examples are highlighted. A particularly strong focus is given to general rules that govern multistep reactions of this type. The two most important rules are (1) that spin‐state change without change in atom connectivity, or spin crossover, is facile and rapid, at least when it is exothermic; and (2) that reactions involving spin‐state change and changes in atom connectivity tend to prefer stepwise mechanisms in which spin crossover steps alternate with spin‐allowed bond‐making and breaking steps. WIREs Comput Mol Sci 2014, 4:1–14. doi: 10.1002/wcms.1154 This article is categorized under: Structure and Mechanism > Molecular Structures
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Cites
Non-adiabatic crossing of energy levels
Zener, C. (1932) · Proceedings of the Royal Society of London Series A Containing Papers of a Mathematical and Physical Character · doi:10.1098/rspa.1932.0165 · Cited by 4,572 · cited 2×
“The two most important rules are (1) that spin-state change without change in atom connectivity, or spin crossover, is facile and rapid, at least when it is exothermic; and (2) that reactions involving spin-state change and changes in atom connectivity tend to prefer stepwise mechanisms in which spin crossover steps a…”
BackgroundDensity functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
Current Status of Transition-State Theory
Truhlar, D. G., Garrett, B. C., & Klippenstein, S. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953748q · Cited by 2,279
Cited by
Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances
Klippenstein, S. J., Pande, V. S., & Truhlar, D. G. (2014) · Journal of the American Chemical Society · doi:10.1021/ja408723a · Cited by 263
Metadata
- Authors
- Harvey, J. N.
- Venue
- WIREs Computational Molecular Science
- Publisher
- Wiley
- Published
- 2013-06-06
- Volume
- 4
- Issue
- 1
- Pages
- 1-14
- ISSN
- 1759-0876 (ISSN-L)
- 1759-0884
- OpenAlex
- W2151403951
- Cited by
- 251
- References
- 3
- FWCI
- 6.71
- Type
- journal article
- Language
- en
- Open access
- closed
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