Published in
Elsevier, Journal of Molecular Structure: THEOCHEM, 1-2(183), p. 143-150
DOI: 10.1016/0166-1280(89)80030-2
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MINDO/3 study of the thermolysis of 2(3H)-furanone
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Abstract
A theoretical study of the thermolysis of 2(3H)-furanone was carried out using the MINDO/3 method. This revealed that the process has a two-step mechanism with an intermediate and two very asymmetric transition states. Localized orbitals at each stationary point of reaction pathway were investigated to obtain a comprehensive description of the process.