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Journal Article

MNDOC Study of Reactive Intermediates and Transition States

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Thiel, W. (1981). MNDOC Study of Reactive Intermediates and Transition States. Journal of the American Chemical Society, 103(6), 1420-1425. doi:10.1021/ja00396a022.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-F605-7
MNDOC calculations on reactive species are carried out for methylene, cyclobutadiene, benzyne, and [ 18] annulene. Transition states of “allowed” thermal reactions are studied for the 1,2 hydrogen shift in vinylidene, the disrotatory ring opening of cyclopropyl cation, and the conrotatory ring opening of cyclobutene. The MNDOC correlation effects in these examples are discussed and compared with available ab initio results. MNDOC turns out to be superior to MNDO for systems which show specific correlation effects.