TY - JOUR
T1 - Activation Strain Model and Molecular Orbital Theory: Understanding and Designing Chemical Reactions
AU - Fernandez, I.
AU - Bickelhaupt, F.M.
PY - 2014
Y1 - 2014
N2 - In this Tutorial Review, we make the point that a true understanding of trends in reactivity (as opposed to measuring or simply computing them) requires a causal reactivity model. To this end, we present and discuss the Activation Strain Model (ASM). The ASM establishes the desired causal relationship between reaction barriers, on one hand, and the properties of reactants and characteristics of reaction mechanisms, on the other hand. In the ASM, the potential energy surface ΔE(ζ) along the reaction coordinate ζ is decomposed into the strain ΔE
AB - In this Tutorial Review, we make the point that a true understanding of trends in reactivity (as opposed to measuring or simply computing them) requires a causal reactivity model. To this end, we present and discuss the Activation Strain Model (ASM). The ASM establishes the desired causal relationship between reaction barriers, on one hand, and the properties of reactants and characteristics of reaction mechanisms, on the other hand. In the ASM, the potential energy surface ΔE(ζ) along the reaction coordinate ζ is decomposed into the strain ΔE
UR - https://www.scopus.com/pages/publications/84903288731
UR - https://www.scopus.com/inward/citedby.url?scp=84903288731&partnerID=8YFLogxK
U2 - 10.1039/c4cs00055b
DO - 10.1039/c4cs00055b
M3 - Article
SN - 0306-0012
VL - 43
SP - 4953
EP - 4967
JO - Chemical Society Reviews
JF - Chemical Society Reviews
ER -
