Figures & data
Table 1 Optimized geometrical parameters for Hypoxanthine computed at HF/DFT (B3LYP&B3PW91) with 6-31++G(d,p) & 6-311++G(d, p) basis sets.
Fig. 1 molecular structure of Hypoxanthine.
Fig. 2 Mulliken charge profile of Hypoxanthine.
Table 2 Bioactivity values of Hypoxanthine.
Fig. 3 Molecular properties diagram of Hypoxanthine.
Table 3 Observed and HF and DFT (B3LYP & B3PW91) with 6-31++G(d,p) & 6-311++G (d,p) level calculated vibrational frequencies of Hypoxathine.
Fig. 4 Experimental and Calculated FTIR spectra of Hypoxanthine.
Fig. 5 Experimental and Calculated FT-Raman spectra of Hypoxanthine.
Table 4 Experimental and calculated 1H and 13C NMR chemical shift in Hypoxanthine.
Fig. 6 Experimental and Calculated 13C and 1H NMR spectra of Hypoxanthine.
Fig. 7 FMO profile of Hypoxanthine.
Table 5 Energy levels of Frontier molecular orbital’s of Hypoxanthine.
Table 6 Theoretical electronic absorption spectra of Hypoxanthine (absorption wavelength λ (nm), excitation energies E (eV) and oscillator strengths (f)) using TD-DFT/B3LYP/6-311++G(d,p) method.
Fig. 8 UV–Visible spectra of Hypoxanthine.
Fig. 9 MESP view of Hypoxanthine.
Table 7 Calculated energies, chemical hardness, electro negativity, Chemical potential, Electrophilicity index of Hypoxathine in UV–Visible region.
Table 8 The dipole moments µ (D), the polarizability α(a.u.), the average polarizability αo (esu), the anisotropy of the polarizability Δα (esu), and the first hyperpolarizability β(esu) of Hypoxanthine.
Table 9 The calculated NBO of Hypoxanthine by second order Perturbation theory.
Fig. 10 VCD spectrum of Hypoxanthine.
Table 10 Specific heat capacity, entropy and enthalpy at different temperatures for Hypoxanthine.