Methoxy group rotation in methoxyethene and methoxybenzene
1982; Elsevier BV; Volume: 90; Linguagem: Inglês
10.1016/0022-2860(82)90234-4
ISSN1872-8014
AutoresMartin Klessinger, A. Zywietz,
Tópico(s)Solid-state spectroscopy and crystallography
ResumoPotential curves for methoxy group rotation in methoxyethene and methoxybenzene have been obtained from ab initio SCF calculations. For methoxybenzene a second local minimum is found which corresponds to a perpendicular conformer of questionable stability. It is shown that the torsional potential of methoxybenzene can be reproduced by an appropriate superposition of methoxyethene torsional potentials. Calculated structural changes during rotation and results of a Mulliken population analysis support this model.
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