TY - JOUR
T1 - π*-σ* hyperconjugation mechanism on the rotational barrier of the methyl group (I)
T2 - Substituted toluenes in the ground, excited, and anionic states
AU - Nakai, H.
AU - Kawai, M.
PY - 2000/8/8
Y1 - 2000/8/8
N2 - In the ground, excited and anionic states, the internal rotations of the methyl group in substituted toluenes such as fluorotoluene, toluidine, cresol and tolunitrile are theoretically investigated. The rotational barriers in the second excited state and second anionic states were analyzed. Orbital pictures are given for the barrier variations by excitation and electron attachment. A conjugation mechanism is introduced to interpret barrier variations.
AB - In the ground, excited and anionic states, the internal rotations of the methyl group in substituted toluenes such as fluorotoluene, toluidine, cresol and tolunitrile are theoretically investigated. The rotational barriers in the second excited state and second anionic states were analyzed. Orbital pictures are given for the barrier variations by excitation and electron attachment. A conjugation mechanism is introduced to interpret barrier variations.
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U2 - 10.1063/1.482029
DO - 10.1063/1.482029
M3 - Article
AN - SCOPUS:0034250708
SN - 0021-9606
VL - 113
SP - 2168
EP - 2174
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 6
ER -