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- W2011314059 abstract "The thermal isomerization of tricyclo[4.1.0.0(2,7)]heptane and bicyclo[3.2.0]hept-6-ene was studied using ab initio methods at the multiconfiguration self-consistent field level. The lowest-energy pathway for thermolysis of both structures proceeds through the (E,Z)-1,3-cycloheptadiene intermediate. Ten transition states were located, which connect these three structures to the final product, (Z,Z)-1,3-cycloheptadiene. Three reaction channels were investigated, which included the conrotatory and disrotatory ring opening of tricyclo[4.1.0.0(2,7)]heptane and bicyclo[3.2.0]hept-6-ene and trans double bond rotation of (E,Z)-1,3-cycloheptadiene. The activation barrier for the conrotatory ring opening of tricyclo[4.1.0.0(2,7)]heptane to (E,Z)-1,3-cycloheptadiene was found to be 40 kcal mol(-1), while the disrotatory pathway to (Z,Z)-1,3-cyclohetpadiene was calculated to be 55 kcal mol(-1). The thermolysis of bicyclo[3.2.0]hept-6-ene via a conrotatory pathway to (E,Z)-1,3-cycloheptadiene had a 35 kcal mol(-1) barrier, while the disrotatory pathway to (Z,Z)-1,3-cyclohetpadiene had a barrier of 48 kcal mol(-1). The barrier for the isomerization of (E,Z)-1,3-cycloheptadiene to bicyclo[3.2.0]hept-6-ene was found to be 12 kcal mol(-1), while that directly to (Z,Z)-1,3-cycloheptadiene was 20 kcal mol(-1)." @default.
- W2011314059 created "2016-06-24" @default.
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- W2011314059 date "2003-10-24" @default.
- W2011314059 modified "2023-09-26" @default.
- W2011314059 title "Thermal Isomerization of Tricyclo[4.1.0.0<sup>2,7</sup>]heptane and Bicyclo[3.2.0]hept-6-ene through the (<i>E</i>,<i>Z</i>)-1,3-Cycloheptadiene Intermediate" @default.
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- W2011314059 doi "https://doi.org/10.1021/jo035168s" @default.
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