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• W2020104195 abstract "The gas phase mechanism of 1,3-dipolar cycloaddition reaction of 1,2,4-triazepine with formonitrile oxide, leading to six regioisomers A, A′, B, B′, C and C′, is studied computationally. The structures of the transition states and the activation energies for all the paths conducting to the formation of the products mentioned above, are calculated by the AM1 semiempirical method. This method is seen to predict correctly the preferred pathway for the title reaction. It is found that, in the gas phase, the mechanism leading to the most stable product is concerted. The periselectivity and regioselectivity predicted are in good agreement with experimental evidence. It is found that the CC dipolarophile is the selective one leading to the formation of the preferred cycloadduct. The formation of the C–C and C–N bonds at the transition states is significantly more advanced than that of the others." @default.
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• W2020104195 date "1998-07-01" @default.
• W2020104195 modified "2023-09-27" @default.
• W2020104195 title "AM1 theoretical study on the mechanism of 1,3-dipolar cycloaddition reaction of 1,2,4-triazepine and formonitrile oxide" @default.
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• W2020104195 doi "https://doi.org/10.1016/s0166-1280(98)00035-9" @default.
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