日本化学会誌(化学と工業化学)
Online ISSN : 2185-0925
Print ISSN : 0369-4577
ポリ(エチレンテレフタラート)の生成モデル反応における金属化合物の触媒作用についての分子軌道法的考察
冨田 耕右
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ジャーナル フリー

1976 年 1976 巻 3 号 p. 543-545

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The simple HMO approximation for an organic conjugated system was extended to include the coordination bond. As a measure of reactivity of methyl benzoate-metal complexes (the models for calculation) in the transesterification reaction, the superdelocalizability (SγN) for nucleophilic attack was calculated.
It was found that γN value (S5N) at a carbon atom in a carbonyl group was the largest for any metal ion. Plots of S5N values vs. logarithms of stability constants (log β1), presented by the author as a measure of the catalytic activity of the metal compound in the formative reaction of poly (ethylene terephthalate), of dibenzoyl methane-metal complexes gave a straight line.

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