Mechanism and kinetics of self‐sensitized photocycloaddition of cyclohexenone and norbornene

Abstract

Solar‐driven conversion of renewable biomass resources into high‐density hydrocarbon fuels can effectively realize biomass valorization and renewable energy conversion. In this work, an efficient self‐sensitized [2 + 2] photocycloaddition process is explored to develop highly strained fuel with high yield using norbornene and biomass‐derived cyclohexenone as feedstocks. The enhancement mechanism is revealed by phosphorescent measurement and theoretical calculation, and a reasonable reaction path for self‐sensitized [2 + 2] co‐cycloaddition is proposed. When using methanol as solvent, the apparent activation energy of co‐cycloaddition is 21.37 W/mol, which is lower than that of self‐cycloaddition (31.57 W/mol). Importantly, the jet‐fuel‐range highly strained fuel has high density (0.986 g/cm3) and high volumetric net heat of combustion (41.14 MJ/L), which are 5.34% and 4.39% higher than those of JP‐10, respectively. This work proposes a green and effective pathway for the preparation of high‐performance hydrocarbon fuel with polycyclic‐asymmetric structure.

Study on the Condensation of 2-((4-Aminophenyl)sulfonyl)ethyl Hydrogen Sulfate with Alendronic Acid: Mechanism, Kinetics, and Reactor Modeling

“…The selectivity of ASHP (S ASHP ) is defined as 25,26 To further investigate the reaction mechanism of Michael addition, density functional theory (DFT) calculations were utilized to study the Gibbs free energy of the elementary step. 27 The entire calculation process was based on the energy barrier of the IN3 (the complex of VSA and AHDP), and the energy barrier calculation results are presented in Figure 2a.…”

“…Subsequently, IN3 undergoes a transition state (TS1) of proton–hydrogen transfer and forms an intermediate product (IN4). Similarly, the second VSA recombines with IN4 to produce IN5 and undergoes the same proton–hydrogen transfer (TS2) reaction to form the final product (IN6). , …”