Codimerization of norbornene and 1,3-cyclopentadiene: quantum chemical and experimental research

Bayesian Optimized Oscillating Electric Heating of Dicyclopentadiene and Norbornene for Fuel Production

“…Rapid cooling keeps the copolymerization reactions involving CPD away from equilibrium, and the selectivity of endo,exo-TCD can be increased due to its large reaction kinetic constant. 37 As shown in Table S3, the rate constant of endo,exo-TCD formation is the highest, which is 17.8, 1.1 × 10 4 , and 1.0 × 10 5 times those of exo,exoisomer, endo,endo-isomer, and exo,endo-isomer, respectively. Under kinetic control, endo,exo-TCD with high energy density can be selectively generated.…”

“…Flid et al calculated the Gibbs free energy of the reaction at 224.85 °C for all structures at the DFT/PBE/6-31G* level. 37 Their results showed that endo,exo-and exo,exo-TCD isomers were thermodynamically more stable than endo,endo-and exo,endo-isomers. The reaction transition states and the activation parameters also demonstrated that the formation of endo,exo-and exo,exo-TCD configurations had a lower energy barrier.…”

“…Based on a comprehensive geometry analysis of the reaction system, they showed that four different TCD stereoisomers can be formed during the [Π 2 +Π 4 ] cycloaddition process through different types of reagent approaches, as shown in Scheme . Flid et al calculated the Gibbs free energy of the reaction at 224.85 °C for all structures at the DFT/PBE/6-31G* level . Their results showed that endo , exo - and exo , exo -TCD isomers were thermodynamically more stable than endo , endo - and exo , endo - isomers.…”

“…At 200 °C, about 94% CPD is present in the equilibrium composition, which is ready for subsequent copolymerization. Rapid cooling keeps the copolymerization reactions involving CPD away from equilibrium, and the selectivity of endo , exo -TCD can be increased due to its large reaction kinetic constant . As shown in Table S3, the rate constant of endo , exo -TCD formation is the highest, which is 17.8, 1.1 × 10 4 , and 1.0 × 10 5 times those of exo , exo -isomer, endo , endo -isomer, and exo , endo -isomer, respectively.…”

Synthesis and structural elucidation of a phthalide analog using NMR analysis and DFT calculations

“…In the search for new substances with agrochemical activity, our research group aimed at the synthesis of analogues of phthalides. [18] An elegant method for synthesizing such analogues is by the DA reaction. Cycloaddition of lactone 1 with cyclopentadiene 2, under the appropriate reaction conditions, provided a pentacyclic lactone with eight chiral centers (Scheme 1).…”