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- W1993856340 abstract "Bonneau et al. (J. Am. Chem. Soc. 1996, 118, 3829−3827) have proposed that carbene−olefin π-complexes can mediate the stereoselectivity of 1,2-dichloroethylidene (1) rearrangements. Computational studies at MP2 and CBS-Q theoretical levels confirm the experimentally observed preference for rearrangement of 1 to give (Z)-1,2-dichloroethylene. Studies of this and related rearrangements have led to a model to explain the origin of this stereoselectivity. Density functional calculations using Becke3LYP/6-31G* theory suggest that carbene−olefin complexes do not exist as intermediates in the cycloadditions of 1 to ethylene or to tetramethylethylene. The experimental results can be explained by an alternative model in which 18.7% of the diazirine precursor produces alkene product without intervention of the carbene. Becke3LYP/6-31G* calculations on the 1,2-shift of hydrogen concerted with loss of nitrogen and on rearrangement of the diazirine to a diazo intermediate show that these processes are not likely to be the alternative pathways." @default.
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- W1993856340 date "1997-11-01" @default.
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- W1993856340 title "Origins of Stereoselective Carbene 1,2-Shifts and Cycloadditions of 1,2-Dichloroethylidene: A Theoretical Model Based on CBS-Q and B3LYP Calculations" @default.
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- W1993856340 doi "https://doi.org/10.1021/ja970642v" @default.
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