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- W2090635900 abstract "Abstract Density functional theory calculations employing BHandHLYP/6-311+G(d,p) method have been employed in order to quantitatively characterize the mechanism of the title [3+2] reaction between the cationic 1,3-dipolar 1,3-diaza-2-azoniaallene cation and olefins. Computational results indicate that the [3+2] cycloaddition reaction could take place in both concerted and stepwise approaches. No transition states could be located for the approaching pathway between the two reactants: 1,3-diaza-2-azoniaallene and 2-methyl-propene, and thus a 3-membered ring intermediate could be formed directly. The obtained results have also been rationalized with QTAIM theory, and solvent effects and substituent effects have also been elaborated upon herein." @default.
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- W2090635900 date "2007-08-01" @default.
- W2090635900 modified "2023-09-25" @default.
- W2090635900 title "Computational studies on cycloaddition reactions between 1,3-diaza-2-azoniaallene cation and olefins" @default.
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- W2090635900 doi "https://doi.org/10.1016/j.theochem.2007.03.030" @default.
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