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• W2044082511 abstract "We present density functional theory calculations for the reactions of CH2I-I and CH2I with acetylene (HC triple bond CH) to form a cyclopropene product. CH2I-I readily reacts with HC triple bond CH to form a cyclopropene product and an I2 leaving group via a rate-determining step barrier of approximately 3.9 kcal/mol (B3LYP/Sadlej-pVTZ). Calculations indicated that the CH2I radical reacts to form an iodopropenyl radical, which can close to a cyclopropene only with difficulty. Our results indicate that CH2I-I may act as an effective carbenoid to produce cyclopropenated products from alkynes." @default.
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• W2044082511 date "2002-05-21" @default.
• W2044082511 modified "2023-10-03" @default.
• W2044082511 title "Density Functional Theory Investigation of the Reaction of Isodiiodomethane with Acetylene: Potential Utility of Isodiiodomethane for Cyclopropenation Reactions" @default.
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• W2044082511 doi "https://doi.org/10.1021/jo0200825" @default.
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