The C-NMR spectra of the exo-TCD chair and boat isomers offer valuable insights into steric structural changes between exo-chair and exo-boat configurations of JP-10. Figure reports the calculated C-NMR spectra of exo-TCD chair and boat isomers, as well as the transition state (TS) whose structures are given in Figure . The δC for both isomers fall within a relatively narrow range, generally within 60 ppm, suggesting that both isomers are dominant by saturated C-C single bonds. The span of ∆δC, defined as the difference between the maximum and minimum chemical shifts is quite similar for the chair and boat configurations: 23.17 ppm for the chair isomer and 23.06 ppm for the boat isomer. This suggests that the overall electronic environments of the carbon atoms in both isomers are comparable, but subtle differences exist at the site-specific level, reflecting changes in molecular geometry and through-space interactions.