TY - JOUR
T1 - Isomerization and dissociation of ethylbenzene and xylene molecular ions
T2 - A DFT study
AU - Choe, Joong Chul
PY - 2007/2/12
Y1 - 2007/2/12
N2 - This study presents a theoretical exploration of the potential energy surface for the isomerization and dissociation to C7 H7+ 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.
AB - This study presents a theoretical exploration of the potential energy surface for the isomerization and dissociation to C7 H7+ 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.
UR - http://www.scopus.com/inward/record.url?scp=33846452889&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2006.12.086
DO - 10.1016/j.cplett.2006.12.086
M3 - Article
AN - SCOPUS:33846452889
SN - 0009-2614
VL - 435
SP - 39
EP - 44
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -