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Title: Density Functional Theory Investigation of the Reactions of CH2Br-I, CH2I-Br, CH2Cl-I, and CH2I-Cl Isopolyhalomethanes with Ethylene
Journal: Phys. Chem. Chem. Phys.
Volume: 4
Page(s): 5059 - 5065
Year: 2002
Reference type: Journal article
Squib: 2002WAN/PHI5059-5065
Reaction:
C2H4 + CH2I-Br → Cyclopropane + IBr
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Barrier height only calculated
Comments:
NO RATE DATA. DFT BARRIER HEIGHTS ONLY. Calculated barrier and heat of reaction for reaction of "isopolyhalomethanes" or "halohalonium methylides" (IUPAC name) CH2-X-Y with C2H4 goes to cyclopropane plus XY (BrI, ClI)
Data below are B3LYP/6-311G** . Paper also calculated B3LYP/Sadlej-pVTZ. ZPEs are calculated in paper, suggesting that energies reported in paper are ZPE corrected or relative enthalpies at 0 K.
+ 5.0 kcal/mol Barrier
-44.8 kcal/mol Heat of reaction (exothermic)
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