A semiempirical (AM1, MNDO, and MINDO/3) study on the thermolysis of 1-alkynyl ethers. Reaction analysis by correlation of localized molecular orbitals

A Moyano, MA Pericas, F Serratosa…

文献索引：Moyano, Albert; Pericas, Miquel A.; Serratosa, Felix; Valenti, Eduard Journal of Organic Chemistry, 1987 , vol. 52, # 25 p. 5532 - 5538

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被引用次数: 15

摘要

The thermolyses of ethoxyethyne (2a), isopropoxyethyne (2b), tert-butoxyethyne (2c), 1- ethoxy-1-propyne (3a), 1-isopropoxy-1-propyne (3b), 1-tert-butoxy-1-propyne (3c), and 1- ethoxy-1-butyne (4) leading to ketenes and olefins have been studied by means of the semiempirical SCF MO methods AM1, MNDO, and MIND013 at the RHF level. The reactions have been found in all cases to be concerted and to exhibit a highly synchronous ...