Molecular Orbital Treatment of Tropolone

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概要

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• The molecular orbital treatment was carried out on tropolone. The π -electron distribution, interatomic distances, free valence indices and dipole moment were derived. It was found that the dipole moment is very high (second approximation value of π -electron moment = 4.4 D) owing to resonance and lies along a line from the center of the ring to the middle point between two O-atoms with its positive end at the ring and that the resonance energy amounts to about 1.5 times that of benzene in general agreement with experimental results. It was shown that the substitution by electrophilic atoms and groups are most liable to occur at C-atoms 7, 3 and 5.

• 社団法人 日本化学会の論文

著者

• Kurita Yukio

  Chemical Department, Faculty of Science, Nagoya University

• Kubo Masaji

  Chemistry Department Nagoya University

関連論文

• Proton Magnetic Resonance of Ammonia-Borane Derivatives
• Molecular Orbital Treatment of Tropolone
• Dipole Moments of Tropolone and Related Compounds

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