Reaction mechanism studies made simple using simulated annealing. Potential energy surface exploration - Archive ouverte HAL
Article Dans Une Revue Journal of Molecular Structure: THEOCHEM Année : 2002

Reaction mechanism studies made simple using simulated annealing. Potential energy surface exploration

Résumé

A new and easy way to study reaction mechanisms by theoretical means is proposed. Simulated annealing is used to explore the potential energy surface of three different systems. This approach enables a facile finding of most stationary points involved in the various possible reaction paths arising from a given molecular system and thus allows one to determine a whole set of competing reactions. Therefore, by a comparison of the activation barriers, we can qualitatively estimate whether a reaction should be stereoselective or if side-products may arise. This paper deals with the [2 + 2] cycloaddition leading to ˜beta-lactones and the thermolysis of thiirane and thiiranium cation.

Dates et versions

hal-01406701 , version 1 (01-12-2016)

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Citer

D. Siri,, A. Gaudel-Siri,, J.-M. Pons,, D. Liotard,, M. Rajzmann. Reaction mechanism studies made simple using simulated annealing. Potential energy surface exploration. Journal of Molecular Structure: THEOCHEM, 2002, pp.71. ⟨10.1016/S0166-1280(02)00133-1⟩. ⟨hal-01406701⟩

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