Polycycloalkanes at the Helm: Exploring eFuel with Norbornyl Derivatives

Sustainable aviation fuel (SAF, eFuel), predominantly composed of polycyclo-hydrocarbons, is a promising alternative to conventional fossil jet fuels, and offers cleaner options for achieving immediate carbon neutrality. This study focuses on norbornyl derivatives containing seven carbon atoms (C7Hx), including norbornadiene (NBD), quadricyclane (QC), norbornene (NBN), [2.2.1]propellane (PPL), and norbornane (NBA), are components of high energy density (HED) fuels or precursor molecules. Their chemical electronic structures reveal how energy is stored as HED compounds. The carbon nuclear magnetic resonance (13C-NMR) chemical shifts and C1s core electron binding energy (CEBE) properties were calculated using density functional theory (DFT). The results suggest that saturated C-C single σ-bonds and strained polycycloalkane structures act as primary energy storage for these hydrocarbons. This study provides valuable theoretical insights for the development of sustainable HED aviation fuel (eFuel).