## 3 Results and Discussion
### NMR Analysis  
NMR parameters are used to determine the chemical environment of the molecule. The isotopic shifts provide essential information for understanding the microscopic environment of the molecules. DFT calculations were used to assign and analyze the experimental NMR spectra. DFT calculations were performed for (2\(E\))-HIPC in different solvents to improve the accuracy of the predicted NMR values. The observed and simulated \({}^{1}\)H and \({}^{13}\)C NMR spectra of (2\(E\))-HIPC are shown in Figure 9. The observed and theoretical values from the \({}^{1}\)H and \({}^{13}\)C NMR spectra of (2\(E\))-HIPC are listed in Table S7. The chemical shifts were calculated for (2\(E\))-HIPC in DMSO and acetonitrile, and the results were compared with the experimental data for (2\(E\))-HIPC in DMSO. In the \({}^{1}\)H NMR spectrum, the signal at 145.1 ppm was due to the carbon atom (C17) attached to the oxygen atom. Similarly, the peaks located at 153.6 and 138.9 ppm were due to carbon atoms in the side chain, C7 and C14, respectively, located between the two nitrogen atoms in the imidazole ring. The chemical shifts for carbon atoms C20 and C5 in the benzene rings increased due to the attachment of the side chains. Of these two carbon atoms, C20 was upshifted due to its attachment to a nitrogen atom. In addition, the computed values were higher than the observed values. The chemical shifts of ring carbon atoms C2, C4, C6, C24, C22, C1, and C3 were observed at 128 ppm. The chemical shifts of the first two carbons (_i.e._, C2 and C4) were estimated to be smaller than the calculated values. The more upfield-shifted carbon atoms in the benzene ring were C21, C23, and C25. The observed chemical shifts of the imidazole ring carbon atoms (_i.e._, C11 and C12) were 119.4 and 126.4 ppm, respectively.  
The \({}^{1}\)H NMR spectrum of (2\(E\))-HIPC contains five sets of peaks between 3.33 and 10.27 ppm. The \({}^{1}\)H NMR signal splitting was caused by spin-spin coupling between nearest nuclei. The two triplets obtained at 3.33 and 4.13 ppm were due to the splitting of the signals of the side-chain hydrogen atoms and were assigned to the equivalent protons H31 and H32 and to the equivalent protons H33 and H34, respectively. The two triplets observed at 3.33 and 4.13 ppm were due to the splitting of the signals of the side-chain hydrogen atoms. The \({}^{1}\)H NMR splitting from 6.87 to 7.43 ppmwas due to the signals from the hydrogen atoms (_i.e._, H35, H36, and H37) attached to the imidazole ring. The observed signal due to NH38 at 10.27 ppm exhibited a large chemical shift compared with the calculated values for (2\(E\))-HIPC in DMSO and acetonitrile. The signal of the other NH39 exhibited an upfield chemical shift (8.88 ppm) due to intramolecular hydrogen bonding with N15. This intramolecular hydrogen bonding was confirmed by comparison to the calculated values for (2\(E\))-HIPC in both DMSO and acetonitrile. The root mean square deviations (RMSDs) for \({}^{13}\)C NMR are 4.499 and 3.794 in DMSO and acetonitrile, respectively. However, a small deviation was observed for \({}^{1}\)H NMR in both solvents. The calculated chemical shift values for both the \({}^{1}\)H and \({}^{13}\)C NMR spectra of (2\(E\))-HIPC in DMSO exhibited good linear fits with the experimental values.