Table 1 Shows the differences in the DFT-calculated energies (Relative energies) of molecules for a number of calculated I-IV conformations and the energy parameters for four interaction between the Temozolomide and HCM-Cellulose were optimized by HF/STO-3G method
Parameter | State I | State II | State III | State IV |
|---|---|---|---|---|
ΔE (kcal/mol) Conformation | 8.429 | 0.00 | 1.861 | 4.780 |
EHOMO (eV) | − 8.606896 | − 8.748608 | − 8.596016 | − 8.584864 |
ELUMO (eV) | 4.482832 | 4.021521 | 4.406944 | 3.987792 |
E g (eV) | 13.089 | 12.770 | 13.002 | 12.572 |