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• W2022162664 abstract "The mechanisms for the insertion reactions of alkylidenecarbenes with CH3O–H have been investigated at the B3LYP/6-311G(d,p) level of the theory. According to our model calculations these insertion reactions will easily yield vinyl ether products and for a given single substituted alkylidenecarbene will yield cis–trans-isomer mixture. Moreover the reactivity of alkylidenecarbene decreases in the order: HFCC > HClCC > HBrCC > H(CH3)CC > H2CC. Furthermore, a configuration mixing model based on the work of Pross and Shaik is used to rationalize the computational results." @default.
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• W2022162664 date "2005-10-01" @default.
• W2022162664 modified "2023-09-26" @default.
• W2022162664 title "Theoretical study of the insertion reaction of CH3O–H by singlet alkylidenecarbenes" @default.
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• W2022162664 doi "https://doi.org/10.1016/j.cplett.2005.08.065" @default.
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