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Reversible biphasic model for isomerizations
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DOI：10.1016/j.cplett.2025.142484.png)
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Abstract
En 中文
• From reactant (R) via transition state species (‡) to product (P), and back. • Extension from thermoneutral to exothermic unimolecular reactions. • Uses comprehensive quantum definition of observable species R, ‡, P. • Modifies result of transition state theory by transmission factor 1/2 < κ < 1. • Exemplified for Cope rearrangement of mono deuterio-1,5-dimethylsemibullvalene.
Keywords:
Isomerization
Kinetics
Rate constants
Substituted semibullvalene
Transition state
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