Table 3 The thermdynamic parameters of Temozolomide, HCM-Cellulose and Temozolomide/HCM-Cellulose complex (II) at B3LYP/6-31G* level of theory calculated in kcal/mol
Parameter | Temozolomide | HCM-Cellulose | Temozolomide/HCM-Cellulose(II) |
|---|---|---|---|
G (kcal/mol) | − 446,206.549 | − 1,915,763.612 | − 2,361,969.514 |
H (kcal/mol) | − 446,175.1026 | − 1,915,662.842 | − 2,361,850.851 |
T (kcal/mol) | − 446,175.6956 | − 1,915,663.434 | − 2,361,851.443 |
S (kcal/mol) | 0.1055 | 0.3380 | 0.3981 |