Naslov
The role of complexes in hydrogen abstraction from haloethanes by hydroxyl radical. A case of guided reactions

Autori
Sekušak, Sanja ; Sabljić, Aleksandar

Izvornik
Chemical physics letters (0009-2614) 272 (1997), 5-6; 353-360

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
minimum energy path ; hydrogen abstraction ; haloethanes ; hydroxyl radical

Sažetak
Analysis of the minimum energy path (MEP) of hydrogen abstraction from ethane, fluoroethane and chloroethane by hydroxyl (OH) radical has shown that hydrogen-bonded intermediate complexes are present on the reactants and products side of the MEP. A significant stabilization (2-3 kcal mol-1) is observed at the G2(MP2) level of theory for complexes formed in the haloethane reactions. They are characterized by an interaction between halogen atoms and hydrogen from OH radical and differ significantly from the transition-state structures. Vibrational analysis demonstrated that reactants complexes are reaction branching point where three thermodynamically accessible channels are competing ; a-abstraction, b-abstraction and dissociation to reactants.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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