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Title of article :
Isomerization and dissociation of ethylbenzene and xylene molecular ions: A DFT study
Author/Authors :
Choe، نويسنده , , Joong-Chul Ahn، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2007
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Abstract :
This study presents a theoretical exploration of the potential energy surface for the isomerization and dissociation to C 7 H 7 + of ethylbenzene, and o-, m-, and p-xylene molecular ions. Quantum chemical calculations at the B3LYP/6-311+G(3df, 2p)//B3LYP/6-31G(d) level indicated that isomerizations to methyl derivatives of the isotoluene ions could play important roles in the dissociations, particularly in the formation of the benzylium ion (Bz) from the xylene ions. It was predicted that Bz formation occurs mainly in a direct pathway from the ethylbenzene ion, while it does via the substituted isotoluene ions from the xylene ions.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters
Serial Year :
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