Polycycloalkanes at the Helm: Exploring high energy density eFuel with norbornyl derivatives

Sustainable aviation fuel (SAF, eFuel), predominantly composed of polycyclo-hydrocarbons, is a promising alternative to conventional fossil jet fuels. It offers cleaner options for achieving immediate carbon neutrality. This study focuses on norbornyl derivatives containing seven carbon atoms (C 7 H x ), including norbornadiene (NBD), quadricyclane (QC), norbornene (NBN), [2.2.1]propellane (PPL), and norbornane (NBA). These compounds are components of high energy density (HED) fuels or precursor molecules. Understanding their chemical electronic structures reveals how energy is stored in HED compounds. The carbon nuclear magnetic resonance ( 13 C 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 are the primary energy storage mechanisms for these hydrocarbons. This study provides valuable theoretical insights for the development of sustainable HED aviation fuel (eFuel). • Strained hydrocarbons lies within the saturated σ-bonded carbons, which exhibit larger C1s XPS binding energies compared to unsaturated carbons involved in C C bonds. • Density functional theory (DFT) calculations of 13 C NMR chemical shifts and C1s X-ray Photoelectron Spectroscopy (XPS) binding energies revealed details of the electronic structures of norbornyl derivatives. • Compounds featuring strained single-bonded carbons, such as [2.2.1]propellane (PPL) and quadricyclane (QC), highlight their significance as high-energy-density (HED) aviation fuels. • The study employed the complementary nature of 13 C NMR and C1s XPS techniques, offering valuable insights into the energy storage potential of strained hydrocarbons. • Findings from this research contribute to the development of sustainable aviation fuels (SAFs) in the aviation industry.