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KMID : 1059519930370040431
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Journal of the Korean Chemical Society
1993 Volume.37 No. 4 p.431 ~ p.441
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Carbonylative Cyclization of Unsaturated Carboxylic Acids by Palladium Complexes with Phosphines(II) Theoretical Studies on Palladium(0, II) Complexes of Unsaturated Carboxylic Acids
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Doh Myung-Ki
Kim Bong-Gon
Song Young-Dae
Park Byung-Kak
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Abstract
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The structure and reactivity of π-and metallacycle form in the bis(trimethylphosphine) palladium(0) complexes with acrylic acid, methacrylic acid, crotonic acid(A group) and 3-butenoic acid, 4-pentenoic acid(B group) have been investigated by Molecular Mechanics and Extended Huckel Molecular Orbital method. The calculation shows that A groups with large value of frontier electron density of HOMO and LUMO produce π-complexes instead of metallacycle. But B groups with small value of frontier electron density of LUMO, especially 3-butenoic acid, form stable metallacycle. Moreover the methyl-substituted five-membered compared with the six-membered metallacycle is energetically stable conformation.
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